(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile

C22H14Br3NO — CID 126189799

IUPAC(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br3NO/c23-19-6-3-16(4-7-19)18(13-26)11-15-1-9-21(10-2-15)27-14-17-5-8-20(24)12-22(17)25/h1-12H,14H2/b18-11-
InChIKeyCSWIWEQGESBGIY-WQRHYEAKSA-N
MW548.07 g/mol
LogP7.62
Rot. Bonds5

About (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126189799) has the molecular formula C22H14Br3NO and a molecular weight of 548.07 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID126189799
Molecular FormulaC22H14Br3NO
Molecular Weight548.07 g/mol
Exact Mass544.86
IUPAC Name(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br3NO/c23-19-6-3-16(4-7-19)18(13-26)11-15-1-9-21(10-2-15)27-14-17-5-8-20(24)12-22(17)25/h1-12H,14H2/b18-11-
InChIKeyCSWIWEQGESBGIY-WQRHYEAKSA-N
XLogP7.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 57.62
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

(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126192558
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 126192759
(E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374827
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enamide
CID 126193334
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126189799) is (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is CSWIWEQGESBGIY-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14Br3NO/c23-19-6-3-16(4-7-19)18(13-26)11-15-1-9-21(10-2-15)27-14-17-5-8-20(24)12-22(17)25/h1-12H,14H2/b18-11-.
What are the key properties of (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 548.07 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).