butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate

C125H146Cl4N6O25 — CID 160738318

IUPACbutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate
SMILESC.CCC(C)(C)C(=O)OCC(O)CCN1C(=O)c2cccc3cccc(c23)C1=O.CCC(C)(C)C(=O)OCC(O)COC(=O)C1=CCc2ccccc21.CCC(C)(C)C(=O)OCCCCOc1cccc2ccc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12.CCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25Cl4NO5.C22H25NO5.C19H24N2O6.C19H24O5.C16H21NO2.C10H9NO2.C10H14.CH4/c1-4-28(2,3)27(36)38-13-6-5-12-37-16-9-7-8-14-10-11-15(33-24(14)16)17-25(34)18-19(26(17)35)21(30)23(32)22(31)20(18)29;1-4-22(2,3)21(27)28-13-15(24)11-12-23-19(25)16-9-5-7-14-8-6-10-17(18(14)16)20(23)26;1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-4-19(2,3)18(22)24-12-14(20)11-23-17(21)16-10-9-13-7-5-6-8-15(13)16;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-3-9(2)10-7-5-4-6-8-10;/h7-11,17H,4-6,12-13H2,1-3H3;5-10,15,24H,4,11-13H2,1-3H3;5-8H,4,9-12H2,1-3H3,(H,20,25);5-8,10,14,20H,4,9,11-12H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-6H,2H2,1H3;4-9H,3H2,1-2H3;1H4
InChIKeyRVFXKYCPAPWOHI-UHFFFAOYSA-N
MW2274.37 g/mol
LogP24.64
Rot. Bonds39

About butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate

butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate (PubChem CID 160738318) has the molecular formula C125H146Cl4N6O25 and a molecular weight of 2274.37 g/mol. Its IUPAC name is butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate
PubChem CID160738318
Molecular FormulaC125H146Cl4N6O25
Molecular Weight2274.37 g/mol
Exact Mass2270.91
IUPAC Namebutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate
SMILESC.CCC(C)(C)C(=O)OCC(O)CCN1C(=O)c2cccc3cccc(c23)C1=O.CCC(C)(C)C(=O)OCC(O)COC(=O)C1=CCc2ccccc21.CCC(C)(C)C(=O)OCCCCOc1cccc2ccc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12.CCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25Cl4NO5.C22H25NO5.C19H24N2O6.C19H24O5.C16H21NO2.C10H9NO2.C10H14.CH4/c1-4-28(2,3)27(36)38-13-6-5-12-37-16-9-7-8-14-10-11-15(33-24(14)16)17-25(34)18-19(26(17)35)21(30)23(32)22(31)20(18)29;1-4-22(2,3)21(27)28-13-15(24)11-12-23-19(25)16-9-5-7-14-8-6-10-17(18(14)16)20(23)26;1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-4-19(2,3)18(22)24-12-14(20)11-23-17(21)16-10-9-13-7-5-6-8-15(13)16;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-3-9(2)10-7-5-4-6-8-10;/h7-11,17H,4-6,12-13H2,1-3H3;5-10,15,24H,4,11-13H2,1-3H3;5-8H,4,9-12H2,1-3H3,(H,20,25);5-8,10,14,20H,4,9,11-12H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-6H,2H2,1H3;4-9H,3H2,1-2H3;1H4
InChIKeyRVFXKYCPAPWOHI-UHFFFAOYSA-N
XLogP24.64
TPSA420.78 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002274.37
LogP ≤ 524.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

butan-2-ylbenzene;9-butan-2-ylcarbazole;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
CID 158314269
butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
CID 161473193
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 2964739
sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate
CID 102181857
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972233
(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
CID 159642769
tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
CID 22847943
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-(1H-indol-3-yl)-N-[2-[[1-[(3S)-3-phenylbutanoyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]ethyl]acetamide
CID 171688984
[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;bis(6-(6,8,17,19-tetraoxo-18-pentadecan-8-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexyl 2,2-dimethylbutanoate)
CID 161195576
CID 11479310
CID 11479310

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate (CID 160738318) is butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate is C.CCC(C)(C)C(=O)OCC(O)CCN1C(=O)c2cccc3cccc(c23)C1=O.CCC(C)(C)C(=O)OCC(O)COC(=O)C1=CCc2ccccc21.CCC(C)(C)C(=O)OCCCCOc1cccc2ccc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12.CCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate?
The InChIKey is RVFXKYCPAPWOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl4NO5.C22H25NO5.C19H24N2O6.C19H24O5.C16H21NO2.C10H9NO2.C10H14.CH4/c1-4-28(2,3)27(36)38-13-6-5-12-37-16-9-7-8-14-10-11-15(33-24(14)16)17-25(34)18-19(26(17)35)21(30)23(32)22(31)20(18)29;1-4-22(2,3)21(27)28-13-15(24)11-12-23-19(25)16-9-5-7-14-8-6-10-17(18(14)16)20(23)26;1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-4-19(2,3)18(22)24-12-14(20)11-23-17(21)16-10-9-13-7-5-6-8-15(13)16;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-3-9(2)10-7-5-4-6-8-10;/h7-11,17H,4-6,12-13H2,1-3H3;5-10,15,24H,4,11-13H2,1-3H3;5-8H,4,9-12H2,1-3H3,(H,20,25);5-8,10,14,20H,4,9,11-12H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-6H,2H2,1H3;4-9H,3H2,1-2H3;1H4.
What are the key properties of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate has a molecular weight of 2274.37 g/mol, XLogP of 24.64, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-ethylisoindole-1,3-dione;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate;methane;4-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]oxybutyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160738318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).