(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile

C17H11BrFNO2 — CID 74766140

IUPAC(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)/C(C#N)=C\c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H11BrFNO2/c1-22-14-4-2-3-12(9-14)17(21)13(10-20)7-11-5-6-16(19)15(18)8-11/h2-9H,1H3/b13-7-
InChIKeyJDZCQTZXTZUTOX-QPEQYQDCSA-N
MW360.18 g/mol
LogP4.39
Rot. Bonds4

About (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile

(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile (PubChem CID 74766140) has the molecular formula C17H11BrFNO2 and a molecular weight of 360.18 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile
PubChem CID74766140
Molecular FormulaC17H11BrFNO2
Molecular Weight360.18 g/mol
Exact Mass359.00
IUPAC Name(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)/C(C#N)=C\c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H11BrFNO2/c1-22-14-4-2-3-12(9-14)17(21)13(10-20)7-11-5-6-16(19)15(18)8-11/h2-9H,1H3/b13-7-
InChIKeyJDZCQTZXTZUTOX-QPEQYQDCSA-N
XLogP4.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 54.39
H-Bond Donors ≤ 50
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 (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile (CID 74766140) is (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile is COc1cccc(C(=O)/C(C#N)=C\c2ccc(F)c(Br)c2)c1.
What is the InChIKey of (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is JDZCQTZXTZUTOX-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H11BrFNO2/c1-22-14-4-2-3-12(9-14)17(21)13(10-20)7-11-5-6-16(19)15(18)8-11/h2-9H,1H3/b13-7-.
What are the key properties of (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 360.18 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 74766140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).