4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid

C12H13ClO4 — CID 112510611

IUPAC4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)C(Cl)CCC(=O)O)cc1
InChIInChI=1S/C12H13ClO4/c1-17-9-4-2-8(3-5-9)12(16)10(13)6-7-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyLWVMGGIQHAYSEI-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.35
Rot. Bonds6

About 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid

4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid (PubChem CID 112510611) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
PubChem CID112510611
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)C(Cl)CCC(=O)O)cc1
InChIInChI=1S/C12H13ClO4/c1-17-9-4-2-8(3-5-9)12(16)10(13)6-7-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyLWVMGGIQHAYSEI-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
3-(4-methoxybenzoyl)heptane-2,6-dione
CID 102137201

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid (CID 112510611) is 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid is COc1ccc(C(=O)C(Cl)CCC(=O)O)cc1.
What is the InChIKey of 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid?
The InChIKey is LWVMGGIQHAYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-17-9-4-2-8(3-5-9)12(16)10(13)6-7-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid?
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 112510611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).