(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C20H19BrFNO2 — CID 9298865

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2cc(Br)ccc2F)C2CC2)cc1
InChIInChI=1S/C20H19BrFNO2/c1-25-18-8-2-14(3-9-18)13-23(17-6-7-17)20(24)11-4-15-12-16(21)5-10-19(15)22/h2-5,8-12,17H,6-7,13H2,1H3/b11-4+
InChIKeyKISJYKMJNVIOTE-NYYWCZLTSA-N
MW404.28 g/mol
LogP4.80
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 9298865) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID9298865
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2cc(Br)ccc2F)C2CC2)cc1
InChIInChI=1S/C20H19BrFNO2/c1-25-18-8-2-14(3-9-18)13-23(17-6-7-17)20(24)11-4-15-12-16(21)5-10-19(15)22/h2-5,8-12,17H,6-7,13H2,1H3/b11-4+
InChIKeyKISJYKMJNVIOTE-NYYWCZLTSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
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 (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 9298865) is (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CN(C(=O)/C=C/c2cc(Br)ccc2F)C2CC2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is KISJYKMJNVIOTE-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-25-18-8-2-14(3-9-18)13-23(17-6-7-17)20(24)11-4-15-12-16(21)5-10-19(15)22/h2-5,8-12,17H,6-7,13H2,1H3/b11-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 404.28 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9298865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).