(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

C19H18BrFN2O3 — CID 17440544

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C19H18BrFN2O3/c1-23(12-18(24)22-15-5-7-16(26-2)8-6-15)19(25)10-3-13-11-14(20)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,22,24)/b10-3+
InChIKeyPFEHALSJJBHXHQ-XCVCLJGOSA-N
MW421.27 g/mol
LogP3.71
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 17440544) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID17440544
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C19H18BrFN2O3/c1-23(12-18(24)22-15-5-7-16(26-2)8-6-15)19(25)10-3-13-11-14(20)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,22,24)/b10-3+
InChIKeyPFEHALSJJBHXHQ-XCVCLJGOSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438334
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
(E)-3-(2-fluorophenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]prop-2-enamide
CID 9220533
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9441423
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
3-(5-bromo-2-fluorophenyl)-N-(2-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 72687951
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 9107544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 17440544) is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is PFEHALSJJBHXHQ-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-23(12-18(24)22-15-5-7-16(26-2)8-6-15)19(25)10-3-13-11-14(20)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,22,24)/b10-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 421.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 17440544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).