(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile

C23H16BrClINO2 — CID 98098562

IUPAC(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(Br)cc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C23H16BrClINO2/c1-28-22-12-15(10-18(13-27)16-6-8-19(24)9-7-16)11-21(26)23(22)29-14-17-4-2-3-5-20(17)25/h2-12H,14H2,1H3/b18-10-
InChIKeyVWRQDHDQOSXDIZ-ZDLGFXPLSA-N
MW580.65 g/mol
LogP7.36
Rot. Bonds6

About (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 98098562) has the molecular formula C23H16BrClINO2 and a molecular weight of 580.65 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
PubChem CID98098562
Molecular FormulaC23H16BrClINO2
Molecular Weight580.65 g/mol
Exact Mass578.91
IUPAC Name(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(Br)cc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C23H16BrClINO2/c1-28-22-12-15(10-18(13-27)16-6-8-19(24)9-7-16)11-21(26)23(22)29-14-17-4-2-3-5-20(17)25/h2-12H,14H2,1H3/b18-10-
InChIKeyVWRQDHDQOSXDIZ-ZDLGFXPLSA-N
XLogP7.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 1311678
(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201523
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126377301
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile (CID 98098562) is (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(Br)cc2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is VWRQDHDQOSXDIZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H16BrClINO2/c1-28-22-12-15(10-18(13-27)16-6-8-19(24)9-7-16)11-21(26)23(22)29-14-17-4-2-3-5-20(17)25/h2-12H,14H2,1H3/b18-10-.
What are the key properties of (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 580.65 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 98098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).