(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

C16H13BrFNO2 — CID 1183429

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFNO2/c1-21-15-8-2-11(10-14(15)17)3-9-16(20)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20)/b9-3+
InChIKeyHJFGAPIHOOTXJP-YCRREMRBSA-N
MW350.19 g/mol
LogP4.25
Rot. Bonds4

About (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1183429) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID1183429
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFNO2/c1-21-15-8-2-11(10-14(15)17)3-9-16(20)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20)/b9-3+
InChIKeyHJFGAPIHOOTXJP-YCRREMRBSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.25
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-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 1183447
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 1183443
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 94760334
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
(E)-N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 39185996
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (CID 1183429) is (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is HJFGAPIHOOTXJP-YCRREMRBSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-21-15-8-2-11(10-14(15)17)3-9-16(20)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20)/b9-3+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 350.19 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1183429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).