[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene

C99H87N5O15 — CID 159130702

IUPAC[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene
SMILESC=C(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=Cc1ccccc1.C=Cn1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H18N2O5.C21H19NO5.C21H18O5.C14H13N.C14H11N.C8H8/c1-12(2)20(26)28-11-10-22-21(27)23-16-9-5-8-15-17(16)19(25)14-7-4-3-6-13(14)18(15)24;1-12(2)21(26)27-11-14(23)10-22-13-7-8-17-18(9-13)20(25)16-6-4-3-5-15(16)19(17)24;1-13(2)21(24)26-10-9-25-12-14-7-8-17-18(11-14)20(23)16-6-4-3-5-15(16)19(17)22;2*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-2-8-6-4-3-5-7-8/h3-9H,1,10-11H2,2H3,(H2,22,23,27);3-9,14,22-23H,1,10-11H2,2H3;3-8,11H,1,9-10,12H2,2H3;3-10H,2H2,1H3;2-10H,1H2;2-7H,1H2
InChIKeyKGVVQEDPIDXPQM-UHFFFAOYSA-N
MW1586.80 g/mol
LogP18.19
Rot. Bonds20

About [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene

[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene (PubChem CID 159130702) has the molecular formula C99H87N5O15 and a molecular weight of 1586.80 g/mol. Its IUPAC name is [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene.

Molecular Properties

Compound Name[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene
PubChem CID159130702
Molecular FormulaC99H87N5O15
Molecular Weight1586.80 g/mol
Exact Mass1585.62
IUPAC Name[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene
SMILESC=C(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=Cc1ccccc1.C=Cn1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H18N2O5.C21H19NO5.C21H18O5.C14H13N.C14H11N.C8H8/c1-12(2)20(26)28-11-10-22-21(27)23-16-9-5-8-15-17(16)19(25)14-7-4-3-6-13(14)18(15)24;1-12(2)21(26)27-11-14(23)10-22-13-7-8-17-18(9-13)20(25)16-6-4-3-5-15(16)19(17)24;1-13(2)21(24)26-10-9-25-12-14-7-8-17-18(11-14)20(23)16-6-4-3-5-15(16)19(17)22;2*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-2-8-6-4-3-5-7-8/h3-9H,1,10-11H2,2H3,(H2,22,23,27);3-9,14,22-23H,1,10-11H2,2H3;3-8,11H,1,9-10,12H2,2H3;3-10H,2H2,1H3;2-10H,1H2;2-7H,1H2
InChIKeyKGVVQEDPIDXPQM-UHFFFAOYSA-N
XLogP18.19
TPSA273.80 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.80
LogP ≤ 518.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(2-Carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid
CID 143732896
1-[4-(Aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
CID 157191920
4-[2-[[2,3-Dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol
CID 157332656
butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole
CID 157371955
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157696236
Tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 157758567
2-[4-[[5-[(4-Acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 158289125
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;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione
CID 158418292
1-[[2-(4-Ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine
CID 158435548
3-[2-[[2,3-Dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol
CID 158529150
(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158704237

Frequently Asked Questions

What is the IUPAC name of [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene?
The IUPAC name of [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene (CID 159130702) is [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene.
What is the SMILES notation for [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene?
The canonical SMILES for [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene is C=C(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.C=C(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.C=Cc1ccccc1.C=Cn1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21.
What is the InChIKey of [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene?
The InChIKey is KGVVQEDPIDXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5.C21H19NO5.C21H18O5.C14H13N.C14H11N.C8H8/c1-12(2)20(26)28-11-10-22-21(27)23-16-9-5-8-15-17(16)19(25)14-7-4-3-6-13(14)18(15)24;1-12(2)21(26)27-11-14(23)10-22-13-7-8-17-18(9-13)20(25)16-6-4-3-5-15(16)19(17)24;1-13(2)21(24)26-10-9-25-12-14-7-8-17-18(11-14)20(23)16-6-4-3-5-15(16)19(17)22;2*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-2-8-6-4-3-5-7-8/h3-9H,1,10-11H2,2H3,(H2,22,23,27);3-9,14,22-23H,1,10-11H2,2H3;3-8,11H,1,9-10,12H2,2H3;3-10H,2H2,1H3;2-10H,1H2;2-7H,1H2.
What are the key properties of [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene?
[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene has a molecular weight of 1586.80 g/mol, XLogP of 18.19, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene is sourced from PubChem (CID 159130702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).