2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid

C11H12ClNO4 — CID 108764335

IUPAC2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)CCCl)c1
InChIInChI=1S/C11H12ClNO4/c12-4-3-10(15)13-8-5-7(6-11(16)17)1-2-9(8)14/h1-2,5,14H,3-4,6H2,(H,13,15)(H,16,17)
InChIKeyAUVIXHPXHLZIBV-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.59
Rot. Bonds5

About 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid

2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid (PubChem CID 108764335) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid
PubChem CID108764335
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)CCCl)c1
InChIInChI=1S/C11H12ClNO4/c12-4-3-10(15)13-8-5-7(6-11(16)17)1-2-9(8)14/h1-2,5,14H,3-4,6H2,(H,13,15)(H,16,17)
InChIKeyAUVIXHPXHLZIBV-UHFFFAOYSA-N
XLogP1.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-3-[(2-phenoxyacetyl)amino]phenyl]acetic acid
CID 108741660
2-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764244
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
N-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)acetamide
CID 1262869
3-chloro-N-(4-chloro-2-hydroxyphenyl)propanamide
CID 95909610
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
N-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)butanamide
CID 56581213
4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid
CID 23822639
2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764184
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid (CID 108764335) is 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(NC(=O)CCCl)c1.
What is the InChIKey of 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid?
The InChIKey is AUVIXHPXHLZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-4-3-10(15)13-8-5-7(6-11(16)17)1-2-9(8)14/h1-2,5,14H,3-4,6H2,(H,13,15)(H,16,17).
What are the key properties of 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid?
2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).