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

C17H15BrFNO2 — CID 7959627

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H15BrFNO2/c1-22-15-6-2-12(3-7-15)11-20-17(21)9-4-13-10-14(18)5-8-16(13)19/h2-10H,11H2,1H3,(H,20,21)/b9-4+
InChIKeyCRWGMCUEXAVGED-RUDMXATFSA-N
MW364.21 g/mol
LogP3.93
Rot. Bonds5

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

(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 7959627) has the molecular formula C17H15BrFNO2 and a molecular weight of 364.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID7959627
Molecular FormulaC17H15BrFNO2
Molecular Weight364.21 g/mol
Exact Mass363.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H15BrFNO2/c1-22-15-6-2-12(3-7-15)11-20-17(21)9-4-13-10-14(18)5-8-16(13)19/h2-10H,11H2,1H3,(H,20,21)/b9-4+
InChIKeyCRWGMCUEXAVGED-RUDMXATFSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
3-(5-bromo-2-fluorophenyl)-N-(2-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 72687951
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 7977670
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 7959627) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is CRWGMCUEXAVGED-RUDMXATFSA-N. The full InChI is InChI=1S/C17H15BrFNO2/c1-22-15-6-2-12(3-7-15)11-20-17(21)9-4-13-10-14(18)5-8-16(13)19/h2-10H,11H2,1H3,(H,20,21)/b9-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 364.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 7959627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).