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

C24H18BrClFNO2 — CID 3567615

IUPAC3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C24H18BrClFNO2/c1-2-29-23-12-17(11-18(14-28)20-8-3-4-9-22(20)26)21(25)13-24(23)30-15-16-6-5-7-19(27)10-16/h3-13H,2,15H2,1H3
InChIKeyBYNQIBCUHCRTAF-UHFFFAOYSA-N
MW486.77 g/mol
LogP7.28
Rot. Bonds7

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

3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3567615) has the molecular formula C24H18BrClFNO2 and a molecular weight of 486.77 g/mol. Its IUPAC name is 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3567615
Molecular FormulaC24H18BrClFNO2
Molecular Weight486.77 g/mol
Exact Mass485.02
IUPAC Name3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C24H18BrClFNO2/c1-2-29-23-12-17(11-18(14-28)20-8-3-4-9-22(20)26)21(25)13-24(23)30-15-16-6-5-7-19(27)10-16/h3-13H,2,15H2,1H3
InChIKeyBYNQIBCUHCRTAF-UHFFFAOYSA-N
XLogP7.28
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 57.28
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

3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 3392829
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534716

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 3567615) is 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1.
What is the InChIKey of 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is BYNQIBCUHCRTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFNO2/c1-2-29-23-12-17(11-18(14-28)20-8-3-4-9-22(20)26)21(25)13-24(23)30-15-16-6-5-7-19(27)10-16/h3-13H,2,15H2,1H3.
What are the key properties of 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 486.77 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3567615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).