(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid

C14H13ClFNO3 — CID 67621165

IUPAC(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H13ClFNO3/c1-2-13(18)17-6-5-10(14(19)20)7-9-3-4-12(16)11(15)8-9/h2-4,7-8H,1,5-6H2,(H,17,18)(H,19,20)/b10-7+
InChIKeyHDSIZOZHEVQWCD-JXMROGBWSA-N
MW297.71 g/mol
LogP2.64
Rot. Bonds6

About (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid

(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid (PubChem CID 67621165) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid
PubChem CID67621165
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Name(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H13ClFNO3/c1-2-13(18)17-6-5-10(14(19)20)7-9-3-4-12(16)11(15)8-9/h2-4,7-8H,1,5-6H2,(H,17,18)(H,19,20)/b10-7+
InChIKeyHDSIZOZHEVQWCD-JXMROGBWSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.64
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 (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid?
The IUPAC name of (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid (CID 67621165) is (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid is C=CC(=O)NCC/C(=C\c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid?
The InChIKey is HDSIZOZHEVQWCD-JXMROGBWSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-2-13(18)17-6-5-10(14(19)20)7-9-3-4-12(16)11(15)8-9/h2-4,7-8H,1,5-6H2,(H,17,18)(H,19,20)/b10-7+.
What are the key properties of (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid?
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid has a molecular weight of 297.71 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 67621165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).