2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C38H33NO2 — CID 16746373

IUPAC2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C38H33NO2/c1-41-33-21-19-28(20-22-33)30-13-7-14-31(23-30)34-15-8-16-35-36(34)38(40)39(25-26-9-3-2-4-10-26)37(35)32-18-17-27-11-5-6-12-29(27)24-32/h2-14,16-24,34-37H,15,25H2,1H3
InChIKeyHTIIVIMKCGVGLX-UHFFFAOYSA-N
MW535.69 g/mol
LogP8.57
Rot. Bonds6

About 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746373) has the molecular formula C38H33NO2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746373
Molecular FormulaC38H33NO2
Molecular Weight535.69 g/mol
Exact Mass535.25
IUPAC Name2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C38H33NO2/c1-41-33-21-19-28(20-22-33)30-13-7-14-31(23-30)34-15-8-16-35-36(34)38(40)39(25-26-9-3-2-4-10-26)37(35)32-18-17-27-11-5-6-12-29(27)24-32/h2-14,16-24,34-37H,15,25H2,1H3
InChIKeyHTIIVIMKCGVGLX-UHFFFAOYSA-N
XLogP8.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746373) is 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is HTIIVIMKCGVGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO2/c1-41-33-21-19-28(20-22-33)30-13-7-14-31(23-30)34-15-8-16-35-36(34)38(40)39(25-26-9-3-2-4-10-26)37(35)32-18-17-27-11-5-6-12-29(27)24-32/h2-14,16-24,34-37H,15,25H2,1H3.
What are the key properties of 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 535.69 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).