(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide

C24H17Br2IN2O2 — CID 6068683

IUPAC(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESCc1cccc(COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccccc3I)cc2Br)c1
InChIInChI=1S/C24H17Br2IN2O2/c1-15-5-4-6-16(9-15)14-31-23-19(25)11-17(12-20(23)26)10-18(13-28)24(30)29-22-8-3-2-7-21(22)27/h2-12H,14H2,1H3,(H,29,30)/b18-10+
InChIKeyCAOXYCPWUGIWPE-VCHYOVAHSA-N
MW652.12 g/mol
LogP7.25
Rot. Bonds6

About (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (PubChem CID 6068683) has the molecular formula C24H17Br2IN2O2 and a molecular weight of 652.12 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
PubChem CID6068683
Molecular FormulaC24H17Br2IN2O2
Molecular Weight652.12 g/mol
Exact Mass649.87
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESCc1cccc(COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccccc3I)cc2Br)c1
InChIInChI=1S/C24H17Br2IN2O2/c1-15-5-4-6-16(9-15)14-31-23-19(25)11-17(12-20(23)26)10-18(13-28)24(30)29-22-8-3-2-7-21(22)27/h2-12H,14H2,1H3,(H,29,30)/b18-10+
InChIKeyCAOXYCPWUGIWPE-VCHYOVAHSA-N
XLogP7.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.12
LogP ≤ 57.25
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545
(Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602566
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124534705
(Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602562
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126226695
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534688
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 2371140
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (CID 6068683) is (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is Cc1cccc(COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccccc3I)cc2Br)c1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is CAOXYCPWUGIWPE-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H17Br2IN2O2/c1-15-5-4-6-16(9-15)14-31-23-19(25)11-17(12-20(23)26)10-18(13-28)24(30)29-22-8-3-2-7-21(22)27/h2-12H,14H2,1H3,(H,29,30)/b18-10+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 652.12 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 6068683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).