4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one

C34H38O2 — CID 123876810

IUPAC4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one
SMILESC=C(C)C(c1ccccc1)C1CCCC(C2CC(=O)C(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIInChI=1S/C34H38O2/c1-24(2)34(27-10-5-3-6-11-27)28-13-9-12-25(16-17-28)29-22-32(33(35)23-29)26-18-20-31(21-19-26)36-30-14-7-4-8-15-30/h3-8,10-11,14-15,18-21,25,28-29,32,34H,1,9,12-13,16-17,22-23H2,2H3
InChIKeyZECREMKCALECMF-UHFFFAOYSA-N
MW478.68 g/mol
LogP9.10
Rot. Bonds7

About 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one

4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one (PubChem CID 123876810) has the molecular formula C34H38O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one
PubChem CID123876810
Molecular FormulaC34H38O2
Molecular Weight478.68 g/mol
Exact Mass478.29
IUPAC Name4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one
SMILESC=C(C)C(c1ccccc1)C1CCCC(C2CC(=O)C(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIInChI=1S/C34H38O2/c1-24(2)34(27-10-5-3-6-11-27)28-13-9-12-25(16-17-28)29-22-32(33(35)23-29)26-18-20-31(21-19-26)36-30-14-7-4-8-15-30/h3-8,10-11,14-15,18-21,25,28-29,32,34H,1,9,12-13,16-17,22-23H2,2H3
InChIKeyZECREMKCALECMF-UHFFFAOYSA-N
XLogP9.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 59.10
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 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one?
The IUPAC name of 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one (CID 123876810) is 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one.
What is the SMILES notation for 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one?
The canonical SMILES for 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one is C=C(C)C(c1ccccc1)C1CCCC(C2CC(=O)C(c3ccc(Oc4ccccc4)cc3)C2)CC1.
What is the InChIKey of 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one?
The InChIKey is ZECREMKCALECMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O2/c1-24(2)34(27-10-5-3-6-11-27)28-13-9-12-25(16-17-28)29-22-32(33(35)23-29)26-18-20-31(21-19-26)36-30-14-7-4-8-15-30/h3-8,10-11,14-15,18-21,25,28-29,32,34H,1,9,12-13,16-17,22-23H2,2H3.
What are the key properties of 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one?
4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one has a molecular weight of 478.68 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one is sourced from PubChem (CID 123876810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).