(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C23H17BrClNO — CID 21374888

IUPAC(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1
InChIInChI=1S/C23H17BrClNO/c1-16-6-9-18(10-7-16)20(14-26)12-17-8-11-23(21(24)13-17)27-15-19-4-2-3-5-22(19)25/h2-13H,15H2,1H3/b20-12-
InChIKeyIXKVNULTOZGTRC-NDENLUEZSA-N
MW438.75 g/mol
LogP7.05
Rot. Bonds5

About (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374888) has the molecular formula C23H17BrClNO and a molecular weight of 438.75 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374888
Molecular FormulaC23H17BrClNO
Molecular Weight438.75 g/mol
Exact Mass437.02
IUPAC Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1
InChIInChI=1S/C23H17BrClNO/c1-16-6-9-18(10-7-16)20(14-26)12-17-8-11-23(21(24)13-17)27-15-19-4-2-3-5-22(19)25/h2-13H,15H2,1H3/b20-12-
InChIKeyIXKVNULTOZGTRC-NDENLUEZSA-N
XLogP7.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652318
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126371203
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21374888) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is IXKVNULTOZGTRC-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17BrClNO/c1-16-6-9-18(10-7-16)20(14-26)12-17-8-11-23(21(24)13-17)27-15-19-4-2-3-5-22(19)25/h2-13H,15H2,1H3/b20-12-.
What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 438.75 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).