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

C23H16BrF2NO2 — CID 126396075

IUPAC(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C23H16BrF2NO2/c1-28-22-11-17(9-18(13-27)15-6-4-7-19(25)10-15)20(24)12-23(22)29-14-16-5-2-3-8-21(16)26/h2-12H,14H2,1H3/b18-9-
InChIKeyIKQQZUMEOOPMQE-NVMNQCDNSA-N
MW456.29 g/mol
LogP6.38
Rot. Bonds6

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

(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396075) has the molecular formula C23H16BrF2NO2 and a molecular weight of 456.29 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396075
Molecular FormulaC23H16BrF2NO2
Molecular Weight456.29 g/mol
Exact Mass455.03
IUPAC Name(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C23H16BrF2NO2/c1-28-22-11-17(9-18(13-27)15-6-4-7-19(25)10-15)20(24)12-23(22)29-14-16-5-2-3-8-21(16)26/h2-12H,14H2,1H3/b18-9-
InChIKeyIKQQZUMEOOPMQE-NVMNQCDNSA-N
XLogP6.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 56.38
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-(4-methylphenyl)prop-2-enenitrile
CID 21375076
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(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
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396075) is (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is IKQQZUMEOOPMQE-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16BrF2NO2/c1-28-22-11-17(9-18(13-27)15-6-4-7-19(25)10-15)20(24)12-23(22)29-14-16-5-2-3-8-21(16)26/h2-12H,14H2,1H3/b18-9-.
What are the key properties of (E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 456.29 g/mol, XLogP of 6.38, 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-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).