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

C22H15BrINO — CID 126373754

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C22H15BrINO/c23-20-7-1-17(2-8-20)15-26-22-11-3-16(4-12-22)13-19(14-25)18-5-9-21(24)10-6-18/h1-13H,15H2/b19-13-
InChIKeyCTSIWPGHAARQBE-UYRXBGFRSA-N
MW516.18 g/mol
LogP6.70
Rot. Bonds5

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

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126373754) has the molecular formula C22H15BrINO and a molecular weight of 516.18 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126373754
Molecular FormulaC22H15BrINO
Molecular Weight516.18 g/mol
Exact Mass514.94
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C22H15BrINO/c23-20-7-1-17(2-8-20)15-26-22-11-3-16(4-12-22)13-19(14-25)18-5-9-21(24)10-6-18/h1-13H,15H2/b19-13-
InChIKeyCTSIWPGHAARQBE-UYRXBGFRSA-N
XLogP6.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.18
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126189799
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-iodophenyl)methylideneamino]benzamide
CID 98677523
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4015877
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile (CID 126373754) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(I)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is CTSIWPGHAARQBE-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15BrINO/c23-20-7-1-17(2-8-20)15-26-22-11-3-16(4-12-22)13-19(14-25)18-5-9-21(24)10-6-18/h1-13H,15H2/b19-13-.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 516.18 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).