[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate

C49H52F4N2O6 — CID 123897751

IUPAC[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)F)cc3C)c3ccccc3c21
InChIInChI=1S/C49H52F4N2O6/c1-8-10-13-33(9-2)26-55-44-21-16-34(45(54-61-32(6)56)37-19-18-36(23-29(37)3)60-31(5)27-58-7)24-41(44)42-25-43(39-14-11-12-15-40(39)46(42)55)47(57)38-20-17-35(22-30(38)4)59-28-49(52,53)48(50)51/h11-12,14-25,31,33,48H,8-10,13,26-28H2,1-7H3
InChIKeyULHZNRKTQRZOOL-UHFFFAOYSA-N
MW840.95 g/mol
LogP12.02
Rot. Bonds19

About [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate

[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (PubChem CID 123897751) has the molecular formula C49H52F4N2O6 and a molecular weight of 840.95 g/mol. Its IUPAC name is [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
PubChem CID123897751
Molecular FormulaC49H52F4N2O6
Molecular Weight840.95 g/mol
Exact Mass840.38
IUPAC Name[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)F)cc3C)c3ccccc3c21
InChIInChI=1S/C49H52F4N2O6/c1-8-10-13-33(9-2)26-55-44-21-16-34(45(54-61-32(6)56)37-19-18-36(23-29(37)3)60-31(5)27-58-7)24-41(44)42-25-43(39-14-11-12-15-40(39)46(42)55)47(57)38-20-17-35(22-30(38)4)59-28-49(52,53)48(50)51/h11-12,14-25,31,33,48H,8-10,13,26-28H2,1-7H3
InChIKeyULHZNRKTQRZOOL-UHFFFAOYSA-N
XLogP12.02
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate with MolForge

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Related Compounds

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CID 25203955
20-[2-(Benzyloxy)ethoxy]-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
CID 24967374
3-(2-Hydroxyethyl)-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),12,17(22),18,20,23-undecaen-14-one
CID 72199782
4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}benzoic acid
CID 11519845
dimethyl 4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}isophthalate
CID 18439039
methyl 4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}benzoate
CID 18439048
Benzyl 9-[4-(4-phenylbutoxy)benzoyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 21548686
13-cyclohexyl-3-methoxy-6-[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189957
2-[3-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]-5-phenylmethoxyindene-1,3-dione
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[(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate
CID 59012240
[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 59012251
13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 66828037

Frequently Asked Questions

What is the IUPAC name of [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The IUPAC name of [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (CID 123897751) is [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.
What is the SMILES notation for [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The canonical SMILES for [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)F)cc3C)c3ccccc3c21.
What is the InChIKey of [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The InChIKey is ULHZNRKTQRZOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F4N2O6/c1-8-10-13-33(9-2)26-55-44-21-16-34(45(54-61-32(6)56)37-19-18-36(23-29(37)3)60-31(5)27-58-7)24-41(44)42-25-43(39-14-11-12-15-40(39)46(42)55)47(57)38-20-17-35(22-30(38)4)59-28-49(52,53)48(50)51/h11-12,14-25,31,33,48H,8-10,13,26-28H2,1-7H3.
What are the key properties of [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
[[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate has a molecular weight of 840.95 g/mol, XLogP of 12.02, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[11-(2-ethylhexyl)-5-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazol-8-yl]-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is sourced from PubChem (CID 123897751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).