2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid

C11H11ClO5 — CID 82121039

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO5/c1-17-9-3-2-6(5-8(9)12)4-7(10(13)14)11(15)16/h2-3,5,7H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKYHPZLOCYZGUFF-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.68
Rot. Bonds5

About 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid (PubChem CID 82121039) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
PubChem CID82121039
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO5/c1-17-9-3-2-6(5-8(9)12)4-7(10(13)14)11(15)16/h2-3,5,7H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKYHPZLOCYZGUFF-UHFFFAOYSA-N
XLogP1.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
CID 100547805
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
CID 151178816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid (CID 82121039) is 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid is COc1ccc(CC(C(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid?
The InChIKey is KYHPZLOCYZGUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-17-9-3-2-6(5-8(9)12)4-7(10(13)14)11(15)16/h2-3,5,7H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid?
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid has a molecular weight of 258.66 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 82121039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).