(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C29H27NO4 — CID 3583139

IUPAC(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(N3C(=O)C4CCC(c5ccccc5)CC4C3=O)c2)cc1C
InChIInChI=1S/C29H27NO4/c1-18-11-13-24(15-19(18)2)34-29(33)22-9-6-10-23(16-22)30-27(31)25-14-12-21(17-26(25)28(30)32)20-7-4-3-5-8-20/h3-11,13,15-16,21,25-26H,12,14,17H2,1-2H3
InChIKeyKAEGWTLQBQGRIQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.60
Rot. Bonds4

About (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 3583139) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID3583139
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(N3C(=O)C4CCC(c5ccccc5)CC4C3=O)c2)cc1C
InChIInChI=1S/C29H27NO4/c1-18-11-13-24(15-19(18)2)34-29(33)22-9-6-10-23(16-22)30-27(31)25-14-12-21(17-26(25)28(30)32)20-7-4-3-5-8-20/h3-11,13,15-16,21,25-26H,12,14,17H2,1-2H3
InChIKeyKAEGWTLQBQGRIQ-UHFFFAOYSA-N
XLogP5.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 3583139) is (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is Cc1ccc(OC(=O)c2cccc(N3C(=O)C4CCC(c5ccccc5)CC4C3=O)c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is KAEGWTLQBQGRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-18-11-13-24(15-19(18)2)34-29(33)22-9-6-10-23(16-22)30-27(31)25-14-12-21(17-26(25)28(30)32)20-7-4-3-5-8-20/h3-11,13,15-16,21,25-26H,12,14,17H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
(3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 453.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 3583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).