2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C30H26ClNO3 — CID 4127539

IUPAC2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1c1cc(C)c(O)c(C)c1
InChIInChI=1S/C30H26ClNO3/c1-4-20-13-14-25-28(34)32(24-12-8-11-23(31)17-24)29(35)30(25,22-9-6-5-7-10-22)26(20)21-15-18(2)27(33)19(3)16-21/h4-13,15-17,25-26,33H,1,14H2,2-3H3
InChIKeyWMVRRGRKVMMZLP-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.39
Rot. Bonds4

About 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4127539) has the molecular formula C30H26ClNO3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID4127539
Molecular FormulaC30H26ClNO3
Molecular Weight484.00 g/mol
Exact Mass483.16
IUPAC Name2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1c1cc(C)c(O)c(C)c1
InChIInChI=1S/C30H26ClNO3/c1-4-20-13-14-25-28(34)32(24-12-8-11-23(31)17-24)29(35)30(25,22-9-6-5-7-10-22)26(20)21-15-18(2)27(33)19(3)16-21/h4-13,15-17,25-26,33H,1,14H2,2-3H3
InChIKeyWMVRRGRKVMMZLP-UHFFFAOYSA-N
XLogP6.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.39
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

(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
2-(3-chlorophenyl)-6-ethenyl-7-(6-hydroxy-4H-chromen-3-yl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4638417
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6652809
2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3372128
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652800
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3285020
(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
8-(3-chlorophenyl)-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 4150887
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4127539) is 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(c3cccc(Cl)c3)C(=O)C2(c2ccccc2)C1c1cc(C)c(O)c(C)c1.
What is the InChIKey of 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is WMVRRGRKVMMZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO3/c1-4-20-13-14-25-28(34)32(24-12-8-11-23(31)17-24)29(35)30(25,22-9-6-5-7-10-22)26(20)21-15-18(2)27(33)19(3)16-21/h4-13,15-17,25-26,33H,1,14H2,2-3H3.
What are the key properties of 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 484.00 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethylphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4127539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).