(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile

C17H13BrFNO2 — CID 1248232

IUPAC(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H13BrFNO2/c1-21-16-9-17(22-2)15(18)8-12(16)7-13(10-20)11-3-5-14(19)6-4-11/h3-9H,1-2H3/b13-7+
InChIKeyRJTGFFKJYZFURC-NTUHNPAUSA-N
MW362.20 g/mol
LogP4.67
Rot. Bonds4

About (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile

(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 1248232) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID1248232
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H13BrFNO2/c1-21-16-9-17(22-2)15(18)8-12(16)7-13(10-20)11-3-5-14(19)6-4-11/h3-9H,1-2H3/b13-7+
InChIKeyRJTGFFKJYZFURC-NTUHNPAUSA-N
XLogP4.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 976441
(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50859778

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile (CID 1248232) is (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile is COc1cc(OC)c(/C=C(\C#N)c2ccc(F)cc2)cc1Br.
What is the InChIKey of (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is RJTGFFKJYZFURC-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-21-16-9-17(22-2)15(18)8-12(16)7-13(10-20)11-3-5-14(19)6-4-11/h3-9H,1-2H3/b13-7+.
What are the key properties of (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 362.20 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1248232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).