(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide

C16H13BrFNO2 — CID 2688110

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(O)c1
InChIInChI=1S/C16H13BrFNO2/c1-10-2-6-14(15(20)8-10)19-16(21)7-3-11-9-12(17)4-5-13(11)18/h2-9,20H,1H3,(H,19,21)/b7-3+
InChIKeyPJMHZAHONAIBFJ-XVNBXDOJSA-N
MW350.19 g/mol
LogP4.25
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide (PubChem CID 2688110) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
PubChem CID2688110
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(O)c1
InChIInChI=1S/C16H13BrFNO2/c1-10-2-6-14(15(20)8-10)19-16(21)7-3-11-9-12(17)4-5-13(11)18/h2-9,20H,1H3,(H,19,21)/b7-3+
InChIKeyPJMHZAHONAIBFJ-XVNBXDOJSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide (CID 2688110) is (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)c(O)c1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The InChIKey is PJMHZAHONAIBFJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-10-2-6-14(15(20)8-10)19-16(21)7-3-11-9-12(17)4-5-13(11)18/h2-9,20H,1H3,(H,19,21)/b7-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide has a molecular weight of 350.19 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2688110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).