2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid

C11H14ClNO4 — CID 112519196

IUPAC2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-16-6-9(11(14)15)13-7-3-4-10(17-2)8(12)5-7/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyPHIANJXSPWPAQE-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.86
Rot. Bonds6

About 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid

2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid (PubChem CID 112519196) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
PubChem CID112519196
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-16-6-9(11(14)15)13-7-3-4-10(17-2)8(12)5-7/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyPHIANJXSPWPAQE-UHFFFAOYSA-N
XLogP1.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
CID 43087356
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
2-(3-chloro-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 43087357
2-(3-chloro-4-methoxyanilino)-N-pentylpropanamide
CID 43113186
3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid (CID 112519196) is 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid is COCC(Nc1ccc(OC)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid?
The InChIKey is PHIANJXSPWPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-16-6-9(11(14)15)13-7-3-4-10(17-2)8(12)5-7/h3-5,9,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid?
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 112519196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).