4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one

C30H36O — CID 130257561

IUPAC4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCC2=CC=C(c3ccccc3)C2CCC2CCCCC2)cc1
InChIInChI=1S/C30H36O/c1-23-12-14-25(15-13-23)22-28(31)19-17-27-18-21-30(26-10-6-3-7-11-26)29(27)20-16-24-8-4-2-5-9-24/h3,6-7,10-15,18,21,24,29H,2,4-5,8-9,16-17,19-20,22H2,1H3
InChIKeyJCTLUNVFJQNTGJ-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.89
Rot. Bonds9

About 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one

4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one (PubChem CID 130257561) has the molecular formula C30H36O and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
PubChem CID130257561
Molecular FormulaC30H36O
Molecular Weight412.62 g/mol
Exact Mass412.28
IUPAC Name4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCC2=CC=C(c3ccccc3)C2CCC2CCCCC2)cc1
InChIInChI=1S/C30H36O/c1-23-12-14-25(15-13-23)22-28(31)19-17-27-18-21-30(26-10-6-3-7-11-26)29(27)20-16-24-8-4-2-5-9-24/h3,6-7,10-15,18,21,24,29H,2,4-5,8-9,16-17,19-20,22H2,1H3
InChIKeyJCTLUNVFJQNTGJ-UHFFFAOYSA-N
XLogP7.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one (CID 130257561) is 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one is Cc1ccc(CC(=O)CCC2=CC=C(c3ccccc3)C2CCC2CCCCC2)cc1.
What is the InChIKey of 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one?
The InChIKey is JCTLUNVFJQNTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O/c1-23-12-14-25(15-13-23)22-28(31)19-17-27-18-21-30(26-10-6-3-7-11-26)29(27)20-16-24-8-4-2-5-9-24/h3,6-7,10-15,18,21,24,29H,2,4-5,8-9,16-17,19-20,22H2,1H3.
What are the key properties of 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one?
4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one has a molecular weight of 412.62 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 130257561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).