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

C23H16BrClFNO2 — CID 3292344

IUPAC3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClFNO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-21(19)26)11-20(24)23(22)29-14-15-6-8-18(25)9-7-15/h2-12H,14H2,1H3
InChIKeyCSSCOFMKZMYWPO-UHFFFAOYSA-N
MW472.74 g/mol
LogP6.89
Rot. Bonds6

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

3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3292344) has the molecular formula C23H16BrClFNO2 and a molecular weight of 472.74 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3292344
Molecular FormulaC23H16BrClFNO2
Molecular Weight472.74 g/mol
Exact Mass471.00
IUPAC Name3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClFNO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-21(19)26)11-20(24)23(22)29-14-15-6-8-18(25)9-7-15/h2-12H,14H2,1H3
InChIKeyCSSCOFMKZMYWPO-UHFFFAOYSA-N
XLogP6.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3292344) is 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is CSSCOFMKZMYWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFNO2/c1-28-22-12-16(10-17(13-27)19-4-2-3-5-21(19)26)11-20(24)23(22)29-14-15-6-8-18(25)9-7-15/h2-12H,14H2,1H3.
What are the key properties of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 472.74 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3292344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).