(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid

C12H13ClO4 — CID 44516385

IUPAC(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4/c1-17-12(16)7-9(6-11(14)15)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyKQOHPBYSQAUWTR-VIFPVBQESA-N
MW256.68 g/mol
LogP2.46
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid

(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid (PubChem CID 44516385) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
PubChem CID44516385
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4/c1-17-12(16)7-9(6-11(14)15)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyKQOHPBYSQAUWTR-VIFPVBQESA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
CID 82298975
sodium;3-(4-chlorophenyl)-4-hydroxybutanoic acid;hydride
CID 132988119
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
CID 76901440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid (CID 44516385) is (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid is COC(=O)C[C@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid?
The InChIKey is KQOHPBYSQAUWTR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClO4/c1-17-12(16)7-9(6-11(14)15)8-2-4-10(13)5-3-8/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid?
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 44516385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).