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

C15H11BrFNO3 — CID 139202885

IUPAC(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1Br
InChIInChI=1S/C15H11BrFNO3/c16-11-8-10(17)3-4-12(11)18-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,19-20H,(H,18,21)/b6-2+
InChIKeyXOHNWHLPLQQICZ-QHHAFSJGSA-N
MW352.16 g/mol
LogP3.65
Rot. Bonds3

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

(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 139202885) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID139202885
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1Br
InChIInChI=1S/C15H11BrFNO3/c16-11-8-10(17)3-4-12(11)18-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,19-20H,(H,18,21)/b6-2+
InChIKeyXOHNWHLPLQQICZ-QHHAFSJGSA-N
XLogP3.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

AG 494
CID 5328771
(E)-3-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 13559594
(E)-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 20196702
(E)-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
CID 44271421
(E)-3-(3,4-dihydroxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 44308844
(E)-3-(3,4-dihydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 46703062
(E)-3-(3,4-dihydroxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 46861793
(E)-3-(3,4-dihydroxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 46703060
(E)-3-(3,4-dihydroxyphenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 46907509
(E)-N-(3-bromophenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 54753444
(E)-N-(2-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 71559768
(E)-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 71559770

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 139202885) is (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1Br.
What is the InChIKey of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is XOHNWHLPLQQICZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-11-8-10(17)3-4-12(11)18-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,19-20H,(H,18,21)/b6-2+.
What are the key properties of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 352.16 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 139202885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).