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

C14H15ClFNO3 — CID 43630704

IUPAC2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-2-3-12(14(19)20)17-13(18)7-5-9-4-6-11(16)10(15)8-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-5+
InChIKeyHHMOLBUDCVOZIE-FNORWQNLSA-N
MW299.73 g/mol
LogP2.86
Rot. Bonds6

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

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630704) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630704
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-2-3-12(14(19)20)17-13(18)7-5-9-4-6-11(16)10(15)8-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-5+
InChIKeyHHMOLBUDCVOZIE-FNORWQNLSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.86
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 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid (CID 43630704) is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is HHMOLBUDCVOZIE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-3-12(14(19)20)17-13(18)7-5-9-4-6-11(16)10(15)8-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-5+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 299.73 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).