3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one

C14H15ClO3 — CID 134862493

IUPAC3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC([C@@H](CCO)c2ccc(Cl)cc2)=C1O
InChIInChI=1S/C14H15ClO3/c15-10-3-1-9(2-4-10)11(7-8-16)12-5-6-13(17)14(12)18/h1-4,11,16,18H,5-8H2/t11-/m0/s1
InChIKeyBTCVLUSNRZOQLC-NSHDSACASA-N
MW266.72 g/mol
LogP2.98
Rot. Bonds4

About 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one

3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one (PubChem CID 134862493) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one
PubChem CID134862493
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC([C@@H](CCO)c2ccc(Cl)cc2)=C1O
InChIInChI=1S/C14H15ClO3/c15-10-3-1-9(2-4-10)11(7-8-16)12-5-6-13(17)14(12)18/h1-4,11,16,18H,5-8H2/t11-/m0/s1
InChIKeyBTCVLUSNRZOQLC-NSHDSACASA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chlorophenyl)-2-oxopropanoic acid
CID 580535
1-(4-Chlorophenyl)-2-hydroxyethan-1-one
CID 587085
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
5-(3,4-Dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 659476
5-(4-Chlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 3366869
1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
CID 156014244
1-(4-Chlorophenyl)-2-hydroxypropan-1-one
CID 11063098
3-(4-Chlorophenyl)butanoic acid
CID 291914
5-(2-Chloro-6-fluoro-phenyl)-3-hydroxy-cyclohex-2-enone
CID 45588526
4-(4-Chlorophenyl)-2-oxobutanoic acid
CID 13802103
3-(4-Chlorophenyl)hexanoic acid
CID 23456908
3-(4-Chlorophenyl)-2-methylbutanoic acid
CID 81009281

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one (CID 134862493) is 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one is O=C1CCC([C@@H](CCO)c2ccc(Cl)cc2)=C1O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one?
The InChIKey is BTCVLUSNRZOQLC-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClO3/c15-10-3-1-9(2-4-10)11(7-8-16)12-5-6-13(17)14(12)18/h1-4,11,16,18H,5-8H2/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one?
3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one has a molecular weight of 266.72 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-2-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 134862493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).