3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid

C13H13ClFNO3 — CID 43240813

IUPAC3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-8(6-13(18)19)16-12(17)5-3-9-2-4-11(15)10(14)7-9/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyHBXBRRNUKNEAKS-HWKANZROSA-N
MW285.70 g/mol
LogP2.47
Rot. Bonds5

About 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43240813) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43240813
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-8(6-13(18)19)16-12(17)5-3-9-2-4-11(15)10(14)7-9/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyHBXBRRNUKNEAKS-HWKANZROSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid (CID 43240813) is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is HBXBRRNUKNEAKS-HWKANZROSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-8(6-13(18)19)16-12(17)5-3-9-2-4-11(15)10(14)7-9/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19)/b5-3+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 285.70 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43240813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).