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

C17H12BrFN2O2 — CID 7972187

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H12BrFN2O2/c1-23-14-5-3-13(4-6-14)21-17(22)12(10-20)8-11-2-7-16(19)15(18)9-11/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeyVDSQPSDDIVTXJI-XYOKQWHBSA-N
MW375.20 g/mol
LogP4.14
Rot. Bonds4

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

(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7972187) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID7972187
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H12BrFN2O2/c1-23-14-5-3-13(4-6-14)21-17(22)12(10-20)8-11-2-7-16(19)15(18)9-11/h2-9H,1H3,(H,21,22)/b12-8+
InChIKeyVDSQPSDDIVTXJI-XYOKQWHBSA-N
XLogP4.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 7972187) is (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VDSQPSDDIVTXJI-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-23-14-5-3-13(4-6-14)21-17(22)12(10-20)8-11-2-7-16(19)15(18)9-11/h2-9H,1H3,(H,21,22)/b12-8+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 375.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7972187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).