(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C24H26ClNO — CID 73437633

IUPAC(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C24H26ClNO/c1-15-7-10-19(13-17(15)3)23-21-6-4-5-16(2)22(21)24(27)26(23)14-18-8-11-20(25)12-9-18/h4,6-13,16,21-23H,5,14H2,1-3H3/t16-,21+,22+,23+/m1/s1
InChIKeyWKLJAOILHSYETC-FGSBKAERSA-N
MW379.93 g/mol
LogP5.87
Rot. Bonds3

About (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 73437633) has the molecular formula C24H26ClNO and a molecular weight of 379.93 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID73437633
Molecular FormulaC24H26ClNO
Molecular Weight379.93 g/mol
Exact Mass379.17
IUPAC Name(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C24H26ClNO/c1-15-7-10-19(13-17(15)3)23-21-6-4-5-16(2)22(21)24(27)26(23)14-18-8-11-20(25)12-9-18/h4,6-13,16,21-23H,5,14H2,1-3H3/t16-,21+,22+,23+/m1/s1
InChIKeyWKLJAOILHSYETC-FGSBKAERSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 73437633) is (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is Cc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccc(Cl)cc2)cc1C.
What is the InChIKey of (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is WKLJAOILHSYETC-FGSBKAERSA-N. The full InChI is InChI=1S/C24H26ClNO/c1-15-7-10-19(13-17(15)3)23-21-6-4-5-16(2)22(21)24(27)26(23)14-18-8-11-20(25)12-9-18/h4,6-13,16,21-23H,5,14H2,1-3H3/t16-,21+,22+,23+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 379.93 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 73437633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).