2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid

C11H11ClO5 — CID 67770104

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

About 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid

2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid (PubChem CID 67770104) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
PubChem CID67770104
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
SMILESCOc1ccc(Cl)c(CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C11H11ClO5/c1-17-7-2-3-9(12)6(4-7)5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeySJJRRVLZMOJFSE-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

(2-chloro-5-methoxyphenyl)methyl-triphenylphosphanium
CID 58901861
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
CID 67573915
2-(2-chloro-5-methoxyphenyl)ethanamine;hydrochloride
CID 11687211
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-(2-chloro-5-methoxyanilino)pentanoic acid
CID 83040688
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid (CID 67770104) is 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid is COc1ccc(Cl)c(CC(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid?
The InChIKey is SJJRRVLZMOJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-17-7-2-3-9(12)6(4-7)5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid?
2-[(2-chloro-5-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-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 67770104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).