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

C15H15ClFNO3 — CID 67622508

IUPAC(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCC/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H15ClFNO3/c1-9(2)14(19)18-6-5-11(15(20)21)7-10-3-4-13(17)12(16)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19)(H,20,21)/b11-7+
InChIKeyUERAHHAWNSMBAN-YRNVUSSQSA-N
MW311.74 g/mol
LogP3.03
Rot. Bonds6

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

(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 67622508) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID67622508
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCC/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H15ClFNO3/c1-9(2)14(19)18-6-5-11(15(20)21)7-10-3-4-13(17)12(16)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19)(H,20,21)/b11-7+
InChIKeyUERAHHAWNSMBAN-YRNVUSSQSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.03
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-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid (CID 67622508) is (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=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-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is UERAHHAWNSMBAN-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-9(2)14(19)18-6-5-11(15(20)21)7-10-3-4-13(17)12(16)8-10/h3-4,7-8H,1,5-6H2,2H3,(H,18,19)(H,20,21)/b11-7+.
What are the key properties of (2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid?
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 311.74 g/mol, XLogP of 3.03, 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-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 67622508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).