6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H29ClN2O7 — CID 3551579

IUPAC6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C31)C2c1ccc(O)cc1Cl
InChIInChI=1S/C40H29ClN2O7/c41-33-19-26(44)15-16-28(33)36-27-17-18-29-35(39(48)42(38(29)47)24-11-13-25(14-12-24)43(49)50)31(27)20-32-37(46)30(22-7-3-1-4-8-22)21-34(45)40(32,36)23-9-5-2-6-10-23/h1-17,19,21,29,31-32,35-36,44H,18,20H2
InChIKeyBUVCAACVUONXFC-UHFFFAOYSA-N
MW685.13 g/mol
LogP6.98
Rot. Bonds5

About 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3551579) has the molecular formula C40H29ClN2O7 and a molecular weight of 685.13 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3551579
Molecular FormulaC40H29ClN2O7
Molecular Weight685.13 g/mol
Exact Mass684.17
IUPAC Name6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C31)C2c1ccc(O)cc1Cl
InChIInChI=1S/C40H29ClN2O7/c41-33-19-26(44)15-16-28(33)36-27-17-18-29-35(39(48)42(38(29)47)24-11-13-25(14-12-24)43(49)50)31(27)20-32-37(46)30(22-7-3-1-4-8-22)21-34(45)40(32,36)23-9-5-2-6-10-23/h1-17,19,21,29,31-32,35-36,44H,18,20H2
InChIKeyBUVCAACVUONXFC-UHFFFAOYSA-N
XLogP6.98
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3627159
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660746
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661125
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660327
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660441
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4638598
2-(4-acetylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549824
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661076

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3551579) is 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C31)C2c1ccc(O)cc1Cl.
What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is BUVCAACVUONXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29ClN2O7/c41-33-19-26(44)15-16-28(33)36-27-17-18-29-35(39(48)42(38(29)47)24-11-13-25(14-12-24)43(49)50)31(27)20-32-37(46)30(22-7-3-1-4-8-22)21-34(45)40(32,36)23-9-5-2-6-10-23/h1-17,19,21,29,31-32,35-36,44H,18,20H2.
What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 685.13 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3551579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).