3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid

C12H13ClO3 — CID 11207203

IUPAC3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-8(14)10(7-12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyGIYNYLBIUXSRFS-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.56
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid

3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid (PubChem CID 11207203) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
PubChem CID11207203
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-8(14)10(7-12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyGIYNYLBIUXSRFS-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
CID 67666684
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
CID 7009706
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid (CID 11207203) is 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid is CC(=O)C(CC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid?
The InChIKey is GIYNYLBIUXSRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(14)10(7-12(15)16)6-9-4-2-3-5-11(9)13/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid?
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid has a molecular weight of 240.69 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid is sourced from PubChem (CID 11207203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).