2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one

C31H39ClO2 — CID 143301861

IUPAC2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one
SMILESCC(C1CCCCC1)C1CCC(Cc2ccc(CCCC(=O)c3ccccc3)cc2Cl)C(=O)C1
InChIInChI=1S/C31H39ClO2/c1-22(24-10-4-2-5-11-24)26-17-18-28(31(34)21-26)20-27-16-15-23(19-29(27)32)9-8-14-30(33)25-12-6-3-7-13-25/h3,6-7,12-13,15-16,19,22,24,26,28H,2,4-5,8-11,14,17-18,20-21H2,1H3
InChIKeyCXKRPTOISRTCDK-UHFFFAOYSA-N
MW479.10 g/mol
LogP8.29
Rot. Bonds9

About 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one

2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one (PubChem CID 143301861) has the molecular formula C31H39ClO2 and a molecular weight of 479.10 g/mol. Its IUPAC name is 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one
PubChem CID143301861
Molecular FormulaC31H39ClO2
Molecular Weight479.10 g/mol
Exact Mass478.26
IUPAC Name2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one
SMILESCC(C1CCCCC1)C1CCC(Cc2ccc(CCCC(=O)c3ccccc3)cc2Cl)C(=O)C1
InChIInChI=1S/C31H39ClO2/c1-22(24-10-4-2-5-11-24)26-17-18-28(31(34)21-26)20-27-16-15-23(19-29(27)32)9-8-14-30(33)25-12-6-3-7-13-25/h3,6-7,12-13,15-16,19,22,24,26,28H,2,4-5,8-11,14,17-18,20-21H2,1H3
InChIKeyCXKRPTOISRTCDK-UHFFFAOYSA-N
XLogP8.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.10
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one?
The IUPAC name of 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one (CID 143301861) is 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one.
What is the SMILES notation for 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one?
The canonical SMILES for 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one is CC(C1CCCCC1)C1CCC(Cc2ccc(CCCC(=O)c3ccccc3)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one?
The InChIKey is CXKRPTOISRTCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClO2/c1-22(24-10-4-2-5-11-24)26-17-18-28(31(34)21-26)20-27-16-15-23(19-29(27)32)9-8-14-30(33)25-12-6-3-7-13-25/h3,6-7,12-13,15-16,19,22,24,26,28H,2,4-5,8-11,14,17-18,20-21H2,1H3.
What are the key properties of 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one?
2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one has a molecular weight of 479.10 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(4-oxo-4-phenylbutyl)phenyl]methyl]-5-(1-cyclohexylethyl)cyclohexan-1-one is sourced from PubChem (CID 143301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).