2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C31H24ClNO4 — CID 4638417

IUPAC2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1C1=COc2ccc(O)cc2C1
InChIInChI=1S/C31H24ClNO4/c1-2-19-11-13-26-29(35)33(24-10-6-9-23(32)17-24)30(36)31(26,22-7-4-3-5-8-22)28(19)21-15-20-16-25(34)12-14-27(20)37-18-21/h2-12,14,16-18,26,28,34H,1,13,15H2
InChIKeyONVXKSWXYRSIHV-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.12
Rot. Bonds4

About 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4638417) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID4638417
Molecular FormulaC31H24ClNO4
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Name2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1C1=COc2ccc(O)cc2C1
InChIInChI=1S/C31H24ClNO4/c1-2-19-11-13-26-29(35)33(24-10-6-9-23(32)17-24)30(36)31(26,22-7-4-3-5-8-22)28(19)21-15-20-16-25(34)12-14-27(20)37-18-21/h2-12,14,16-18,26,28,34H,1,13,15H2
InChIKeyONVXKSWXYRSIHV-UHFFFAOYSA-N
XLogP6.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637276
(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
(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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654152
8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3427311
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(6-hydroxy-4H-chromen-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637146
(1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(6-hydroxy-4H-chromen-3-yl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640345
(3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660178
6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3550685
8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4998294

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4638417) is 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1C1=COc2ccc(O)cc2C1.
What is the InChIKey of 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is ONVXKSWXYRSIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4/c1-2-19-11-13-26-29(35)33(24-10-6-9-23(32)17-24)30(36)31(26,22-7-4-3-5-8-22)28(19)21-15-20-16-25(34)12-14-27(20)37-18-21/h2-12,14,16-18,26,28,34H,1,13,15H2.
What are the key properties of 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 509.99 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4638417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).