(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile

C22H14Br2INO — CID 126377805

IUPAC(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C22H14Br2INO/c23-20-11-16(10-18(13-26)17-6-8-19(25)9-7-17)12-21(24)22(20)27-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10-
InChIKeySEWFLGZNZRAAMH-ZDLGFXPLSA-N
MW595.07 g/mol
LogP7.46
Rot. Bonds5

About (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile

(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126377805) has the molecular formula C22H14Br2INO and a molecular weight of 595.07 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126377805
Molecular FormulaC22H14Br2INO
Molecular Weight595.07 g/mol
Exact Mass592.85
IUPAC Name(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C22H14Br2INO/c23-20-11-16(10-18(13-26)17-6-8-19(25)9-7-17)12-21(24)22(20)27-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10-
InChIKeySEWFLGZNZRAAMH-ZDLGFXPLSA-N
XLogP7.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 57.46
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)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile (CID 126377805) is (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc(I)cc1.
What is the InChIKey of (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is SEWFLGZNZRAAMH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H14Br2INO/c23-20-11-16(10-18(13-26)17-6-8-19(25)9-7-17)12-21(24)22(20)27-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10-.
What are the key properties of (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 595.07 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126377805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).