(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione

C18H17ClO2 — CID 46242276

IUPAC(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
SMILESCC(=O)C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClO2/c1-13(20)11-16(14-5-3-2-4-6-14)12-18(21)15-7-9-17(19)10-8-15/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyPFRHESYQXQJPTP-INIZCTEOSA-N
MW300.79 g/mol
LogP4.68
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione

(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione (PubChem CID 46242276) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
PubChem CID46242276
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
SMILESCC(=O)C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClO2/c1-13(20)11-16(14-5-3-2-4-6-14)12-18(21)15-7-9-17(19)10-8-15/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyPFRHESYQXQJPTP-INIZCTEOSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
(3S)-1-(4-chlorophenyl)-3-phenyl-3-(1H-pyrrol-2-yl)propan-1-one
CID 102531738
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
CID 10458520
(3R)-7-methyl-1,3,5-triphenylocta-5,6-dien-1-one
CID 101258032

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione (CID 46242276) is (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione is CC(=O)C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione?
The InChIKey is PFRHESYQXQJPTP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-13(20)11-16(14-5-3-2-4-6-14)12-18(21)15-7-9-17(19)10-8-15/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione?
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione has a molecular weight of 300.79 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione is sourced from PubChem (CID 46242276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).