(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide

C13H13ClFNO3 — CID 138666346

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C=O)C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO3/c1-19-7-6-16(9-17)13(18)5-3-10-2-4-11(14)8-12(10)15/h2-5,8-9H,6-7H2,1H3/b5-3+
InChIKeyHAWMSMWGSFLGFH-HWKANZROSA-N
MW285.70 g/mol
LogP2.12
Rot. Bonds6

About (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide

(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 138666346) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide
PubChem CID138666346
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C=O)C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO3/c1-19-7-6-16(9-17)13(18)5-3-10-2-4-11(14)8-12(10)15/h2-5,8-9H,6-7H2,1H3/b5-3+
InChIKeyHAWMSMWGSFLGFH-HWKANZROSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide (CID 138666346) is (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide is COCCN(C=O)C(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is HAWMSMWGSFLGFH-HWKANZROSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-19-7-6-16(9-17)13(18)5-3-10-2-4-11(14)8-12(10)15/h2-5,8-9H,6-7H2,1H3/b5-3+.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 285.70 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-N-formyl-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 138666346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).