(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C24H19BrFNO2 — CID 21375076

IUPAC(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C24H19BrFNO2/c1-16-7-9-17(10-8-16)20(14-27)11-19-12-23(28-2)24(13-21(19)25)29-15-18-5-3-4-6-22(18)26/h3-13H,15H2,1-2H3/b20-11-
InChIKeyCVYXXAMUZYQYDH-JAIQZWGSSA-N
MW452.32 g/mol
LogP6.55
Rot. Bonds6

About (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375076) has the molecular formula C24H19BrFNO2 and a molecular weight of 452.32 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375076
Molecular FormulaC24H19BrFNO2
Molecular Weight452.32 g/mol
Exact Mass451.06
IUPAC Name(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C24H19BrFNO2/c1-16-7-9-17(10-8-16)20(14-27)11-19-12-23(28-2)24(13-21(19)25)29-15-18-5-3-4-6-22(18)26/h3-13H,15H2,1-2H3/b20-11-
InChIKeyCVYXXAMUZYQYDH-JAIQZWGSSA-N
XLogP6.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 56.55
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

(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 883669
(E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374827
2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3324695
(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202763
(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375076) is (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(C)cc2)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is CVYXXAMUZYQYDH-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19BrFNO2/c1-16-7-9-17(10-8-16)20(14-27)11-19-12-23(28-2)24(13-21(19)25)29-15-18-5-3-4-6-22(18)26/h3-13H,15H2,1-2H3/b20-11-.
What are the key properties of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 452.32 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).