4-chloro-2-methyl-1-phenylheptan-1-one

C14H19ClO — CID 20528468

IUPAC4-chloro-2-methyl-1-phenylheptan-1-one
SMILESCCCC(Cl)CC(C)C(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-3-7-13(15)10-11(2)14(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3
InChIKeyVBPIQNBMJNSMPK-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.30
Rot. Bonds6

About 4-chloro-2-methyl-1-phenylheptan-1-one

4-chloro-2-methyl-1-phenylheptan-1-one (PubChem CID 20528468) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-phenylheptan-1-one.

Molecular Properties

Compound Name4-chloro-2-methyl-1-phenylheptan-1-one
PubChem CID20528468
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name4-chloro-2-methyl-1-phenylheptan-1-one
SMILESCCCC(Cl)CC(C)C(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-3-7-13(15)10-11(2)14(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3
InChIKeyVBPIQNBMJNSMPK-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
4-hydroxy-2-methyl-1-phenylhex-5-en-1-one
CID 139841493
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
2,3-dichloro-1-phenylpentan-1-one
CID 140666488

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-phenylheptan-1-one?
The IUPAC name of 4-chloro-2-methyl-1-phenylheptan-1-one (CID 20528468) is 4-chloro-2-methyl-1-phenylheptan-1-one.
What is the SMILES notation for 4-chloro-2-methyl-1-phenylheptan-1-one?
The canonical SMILES for 4-chloro-2-methyl-1-phenylheptan-1-one is CCCC(Cl)CC(C)C(=O)c1ccccc1.
What is the InChIKey of 4-chloro-2-methyl-1-phenylheptan-1-one?
The InChIKey is VBPIQNBMJNSMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-7-13(15)10-11(2)14(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-1-phenylheptan-1-one?
4-chloro-2-methyl-1-phenylheptan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-phenylheptan-1-one is sourced from PubChem (CID 20528468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).