[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate

C37H32O4 — CID 54218261

IUPAC[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C37H32O4/c1-25(38)26-15-17-29(18-16-26)36(39)41-35-22-20-31(24-33(35)28-13-9-6-10-14-28)37(2,3)30-19-21-34(40-4)32(23-30)27-11-7-5-8-12-27/h5-24H,1-4H3
InChIKeyQASHIVWJQXDMJM-UHFFFAOYSA-N
MW540.66 g/mol
LogP8.78
Rot. Bonds8

About [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate

[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate (PubChem CID 54218261) has the molecular formula C37H32O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
PubChem CID54218261
Molecular FormulaC37H32O4
Molecular Weight540.66 g/mol
Exact Mass540.23
IUPAC Name[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C37H32O4/c1-25(38)26-15-17-29(18-16-26)36(39)41-35-22-20-31(24-33(35)28-13-9-6-10-14-28)37(2,3)30-19-21-34(40-4)32(23-30)27-11-7-5-8-12-27/h5-24H,1-4H3
InChIKeyQASHIVWJQXDMJM-UHFFFAOYSA-N
XLogP8.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
1-[4-[4-(2-methoxyphenyl)phenyl]phenyl]ethanone
CID 23629162
[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate
CID 126486227
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
CID 58752871
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
3-(4-acetylphenyl)-4-methoxybenzaldehyde
CID 12987456

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate?
The IUPAC name of [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate (CID 54218261) is [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate.
What is the SMILES notation for [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate?
The canonical SMILES for [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate is COc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate?
The InChIKey is QASHIVWJQXDMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O4/c1-25(38)26-15-17-29(18-16-26)36(39)41-35-22-20-31(24-33(35)28-13-9-6-10-14-28)37(2,3)30-19-21-34(40-4)32(23-30)27-11-7-5-8-12-27/h5-24H,1-4H3.
What are the key properties of [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate?
[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate has a molecular weight of 540.66 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate is sourced from PubChem (CID 54218261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).