(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C32H24ClNO3 — CID 6637304

IUPAC(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccc(O)c2ccccc12
InChIInChI=1S/C32H24ClNO3/c1-2-20-15-17-27-30(36)34(23-12-8-11-22(33)19-23)31(37)32(27,21-9-4-3-5-10-21)29(20)26-16-18-28(35)25-14-7-6-13-24(25)26/h2-16,18-19,27,29,35H,1,17H2/t27-,29+,32+/m0/s1
InChIKeyRVPSDQONLIZHJT-RTKAOUNRSA-N
MW506.00 g/mol
LogP6.93
Rot. Bonds4

About (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637304) has the molecular formula C32H24ClNO3 and a molecular weight of 506.00 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6637304
Molecular FormulaC32H24ClNO3
Molecular Weight506.00 g/mol
Exact Mass505.14
IUPAC Name(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccc(O)c2ccccc12
InChIInChI=1S/C32H24ClNO3/c1-2-20-15-17-27-30(36)34(23-12-8-11-22(33)19-23)31(37)32(27,21-9-4-3-5-10-21)29(20)26-16-18-28(35)25-14-7-6-13-24(25)26/h2-16,18-19,27,29,35H,1,17H2/t27-,29+,32+/m0/s1
InChIKeyRVPSDQONLIZHJT-RTKAOUNRSA-N
XLogP6.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4127539
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637278
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637296
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637276
2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4638417
3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4524340
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5046326
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651723
8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4278703
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654090
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652719
2-benzyl-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278780

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637304) is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccc(O)c2ccccc12.
What is the InChIKey of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is RVPSDQONLIZHJT-RTKAOUNRSA-N. The full InChI is InChI=1S/C32H24ClNO3/c1-2-20-15-17-27-30(36)34(23-12-8-11-22(33)19-23)31(37)32(27,21-9-4-3-5-10-21)29(20)26-16-18-28(35)25-14-7-6-13-24(25)26/h2-16,18-19,27,29,35H,1,17H2/t27-,29+,32+/m0/s1.
What are the key properties of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 506.00 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxynaphthalen-1-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).