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

C23H16BrClFNO2 — CID 4244133

IUPAC3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H16BrClFNO2/c1-28-22-11-16(10-17(13-27)19-7-2-3-8-21(19)25)20(24)12-23(22)29-14-15-5-4-6-18(26)9-15/h2-12H,14H2,1H3
InChIKeyBBJGAWQIKONXQP-UHFFFAOYSA-N
MW472.74 g/mol
LogP6.89
Rot. Bonds6

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

3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 4244133) has the molecular formula C23H16BrClFNO2 and a molecular weight of 472.74 g/mol. Its IUPAC name is 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID4244133
Molecular FormulaC23H16BrClFNO2
Molecular Weight472.74 g/mol
Exact Mass471.00
IUPAC Name3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H16BrClFNO2/c1-28-22-11-16(10-17(13-27)19-7-2-3-8-21(19)25)20(24)12-23(22)29-14-15-5-4-6-18(26)9-15/h2-12H,14H2,1H3
InChIKeyBBJGAWQIKONXQP-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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Related Compounds

3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3567615
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(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-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126249163
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
(Z)-3-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534650

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 4244133) is 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc(F)c1.
What is the InChIKey of 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is BBJGAWQIKONXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFNO2/c1-28-22-11-16(10-17(13-27)19-7-2-3-8-21(19)25)20(24)12-23(22)29-14-15-5-4-6-18(26)9-15/h2-12H,14H2,1H3.
What are the key properties of 3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)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-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4244133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).