(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone

C18H19ClO — CID 21432886

IUPAC(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
SMILESCCCCc1cccc(C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClO/c1-3-4-6-14-7-5-8-17(13(14)2)18(20)15-9-11-16(19)12-10-15/h5,7-12H,3-4,6H2,1-2H3
InChIKeyKGOPVKCHMUYJRT-UHFFFAOYSA-N
MW286.80 g/mol
LogP5.22
Rot. Bonds5

About (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone

(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone (PubChem CID 21432886) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
PubChem CID21432886
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
SMILESCCCCc1cccc(C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClO/c1-3-4-6-14-7-5-8-17(13(14)2)18(20)15-9-11-16(19)12-10-15/h5,7-12H,3-4,6H2,1-2H3
InChIKeyKGOPVKCHMUYJRT-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone?
The IUPAC name of (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone (CID 21432886) is (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone?
The canonical SMILES for (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone is CCCCc1cccc(C(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone?
The InChIKey is KGOPVKCHMUYJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO/c1-3-4-6-14-7-5-8-17(13(14)2)18(20)15-9-11-16(19)12-10-15/h5,7-12H,3-4,6H2,1-2H3.
What are the key properties of (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone?
(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone has a molecular weight of 286.80 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 21432886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).