3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one

C30H39ClO — CID 123945637

IUPAC3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one
SMILESCCC(CCc1ccccc1C)Cc1ccc(Cl)c(C(C)CCC2=C(C)C(=O)CCC2)c1
InChIInChI=1S/C30H39ClO/c1-5-24(14-17-26-10-7-6-9-21(26)2)19-25-15-18-29(31)28(20-25)22(3)13-16-27-11-8-12-30(32)23(27)4/h6-7,9-10,15,18,20,22,24H,5,8,11-14,16-17,19H2,1-4H3
InChIKeyYBMHRAGXXWXRQR-UHFFFAOYSA-N
MW451.09 g/mol
LogP8.80
Rot. Bonds10

About 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one

3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one (PubChem CID 123945637) has the molecular formula C30H39ClO and a molecular weight of 451.09 g/mol. Its IUPAC name is 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one
PubChem CID123945637
Molecular FormulaC30H39ClO
Molecular Weight451.09 g/mol
Exact Mass450.27
IUPAC Name3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one
SMILESCCC(CCc1ccccc1C)Cc1ccc(Cl)c(C(C)CCC2=C(C)C(=O)CCC2)c1
InChIInChI=1S/C30H39ClO/c1-5-24(14-17-26-10-7-6-9-21(26)2)19-25-15-18-29(31)28(20-25)22(3)13-16-27-11-8-12-30(32)23(27)4/h6-7,9-10,15,18,20,22,24H,5,8,11-14,16-17,19H2,1-4H3
InChIKeyYBMHRAGXXWXRQR-UHFFFAOYSA-N
XLogP8.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.09
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

2-[2-(4-Chlorophenyl)-2-oxoethyl]-3-methylnaphthoquinone
CID 1473361
2-(4-Chlorophenyl)naphthoquinone
CID 795104
(2E)-1-(4-Chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6106285
4-(2-Chloro-phenyl)-[1,2]naphthoquinone
CID 10778347
(4-Chlorophenyl)(2-methylphenyl)methanone
CID 4491848
3-(4-Chlorophenyl)cyclohexan-1-one
CID 11241243
3-(4-Chlorobenzylidene)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 11835246
(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44143740
(5R)-5-(4-chlorophenyl)-3-naphthalen-2-ylcyclohex-2-en-1-one
CID 44143789
(5R)-5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-one
CID 44143798
(5R)-5-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 44143801
(5R)-3-(5-chloro-2-methylphenyl)-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144023

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one (CID 123945637) is 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one is CCC(CCc1ccccc1C)Cc1ccc(Cl)c(C(C)CCC2=C(C)C(=O)CCC2)c1.
What is the InChIKey of 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one?
The InChIKey is YBMHRAGXXWXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClO/c1-5-24(14-17-26-10-7-6-9-21(26)2)19-25-15-18-29(31)28(20-25)22(3)13-16-27-11-8-12-30(32)23(27)4/h6-7,9-10,15,18,20,22,24H,5,8,11-14,16-17,19H2,1-4H3.
What are the key properties of 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one?
3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one has a molecular weight of 451.09 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-5-[2-ethyl-4-(2-methylphenyl)butyl]phenyl]butyl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123945637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).