2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid

C14H16ClNO4 — CID 119179002

IUPAC2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
SMILESC=CCOCCCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO4/c1-2-7-20-8-3-4-13(17)16-10-5-6-11(14(18)19)12(15)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)(H,18,19)
InChIKeyGDDUFPSWBZUNBU-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.96
Rot. Bonds8

About 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid

2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid (PubChem CID 119179002) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
PubChem CID119179002
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
SMILESC=CCOCCCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO4/c1-2-7-20-8-3-4-13(17)16-10-5-6-11(14(18)19)12(15)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)(H,18,19)
InChIKeyGDDUFPSWBZUNBU-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
N-phenyl-3-prop-2-enoxypropanamide
CID 102196182
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CID 61398427
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119219418
2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid
CID 119178934
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
2-chloro-4-[4-(2-fluorophenoxy)butanoylamino]benzamide
CID 47068143
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid (CID 119179002) is 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid is C=CCOCCCC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid?
The InChIKey is GDDUFPSWBZUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-2-7-20-8-3-4-13(17)16-10-5-6-11(14(18)19)12(15)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid?
2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid is sourced from PubChem (CID 119179002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).