3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid

C14H17ClN2O4 — CID 103339672

IUPAC3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19)
InChIKeyWBYSTOSCOCTAOR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.70
Rot. Bonds7

About 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid

3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid (PubChem CID 103339672) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
PubChem CID103339672
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19)
InChIKeyWBYSTOSCOCTAOR-UHFFFAOYSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid (CID 103339672) is 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid is C=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The InChIKey is WBYSTOSCOCTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 103339672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).