[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate

C29H30O4 — CID 23547410

IUPAC[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)c(C)c3)CCCC2)cc1C
InChIInChI=1S/C29H30O4/c1-19-16-24(10-12-26(19)32-4)29(14-5-6-15-29)25-11-13-27(20(2)17-25)33-28(31)23-9-7-8-22(18-23)21(3)30/h7-13,16-18H,5-6,14-15H2,1-4H3
InChIKeyQUZLSAUEXDSBQG-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.59
Rot. Bonds6

About [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate

[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate (PubChem CID 23547410) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
PubChem CID23547410
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)c(C)c3)CCCC2)cc1C
InChIInChI=1S/C29H30O4/c1-19-16-24(10-12-26(19)32-4)29(14-5-6-15-29)25-11-13-27(20(2)17-25)33-28(31)23-9-7-8-22(18-23)21(3)30/h7-13,16-18H,5-6,14-15H2,1-4H3
InChIKeyQUZLSAUEXDSBQG-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.59
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-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate
CID 153279975
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
[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
[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbohydrazide
CID 116844399
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbaldehyde
CID 82127349
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887
methyl 3-acetylbenzoate
CID 15094405
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 172692628
1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 113078159

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate?
The IUPAC name of [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate (CID 23547410) is [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate.
What is the SMILES notation for [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate?
The canonical SMILES for [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate is COc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)c(C)c3)CCCC2)cc1C.
What is the InChIKey of [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate?
The InChIKey is QUZLSAUEXDSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-19-16-24(10-12-26(19)32-4)29(14-5-6-15-29)25-11-13-27(20(2)17-25)33-28(31)23-9-7-8-22(18-23)21(3)30/h7-13,16-18H,5-6,14-15H2,1-4H3.
What are the key properties of [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate?
[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate has a molecular weight of 442.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate is sourced from PubChem (CID 23547410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).