3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid

C12H12ClNO4 — CID 45303892

IUPAC3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
SMILESC=CCNC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c1-2-5-14-11(15)7-18-10-4-3-8(12(16)17)6-9(10)13/h2-4,6H,1,5,7H2,(H,14,15)(H,16,17)
InChIKeyOVRONVLSZPEMMS-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.72
Rot. Bonds6

About 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid

3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid (PubChem CID 45303892) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
PubChem CID45303892
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
SMILESC=CCNC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c1-2-5-14-11(15)7-18-10-4-3-8(12(16)17)6-9(10)13/h2-4,6H,1,5,7H2,(H,14,15)(H,16,17)
InChIKeyOVRONVLSZPEMMS-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
CID 146171644
2-(4-acetyl-2-methoxyphenoxy)-N-prop-2-enylacetamide
CID 24708758
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43325009
5-methoxy-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45304182
3-chloro-4-[2-[ethenyl(methyl)amino]ethoxy]benzoic acid
CID 153123978
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 60881072
3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
CID 45303918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid (CID 45303892) is 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid is C=CCNC(=O)COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid?
The InChIKey is OVRONVLSZPEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-5-14-11(15)7-18-10-4-3-8(12(16)17)6-9(10)13/h2-4,6H,1,5,7H2,(H,14,15)(H,16,17).
What are the key properties of 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid?
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid is sourced from PubChem (CID 45303892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).