(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

C23H15Br2IN2O2 — CID 75409128

IUPAC(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H15Br2IN2O2/c24-18-11-16(12-19(25)22(18)30-14-15-6-2-1-3-7-15)10-17(13-27)23(29)28-21-9-5-4-8-20(21)26/h1-12H,14H2,(H,28,29)/b17-10-
InChIKeyNAAUAPGBVZFYRI-YVLHZVERSA-N
MW638.10 g/mol
LogP6.94
Rot. Bonds6

About (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (PubChem CID 75409128) has the molecular formula C23H15Br2IN2O2 and a molecular weight of 638.10 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
PubChem CID75409128
Molecular FormulaC23H15Br2IN2O2
Molecular Weight638.10 g/mol
Exact Mass635.85
IUPAC Name(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H15Br2IN2O2/c24-18-11-16(12-19(25)22(18)30-14-15-6-2-1-3-7-15)10-17(13-27)23(29)28-21-9-5-4-8-20(21)26/h1-12H,14H2,(H,28,29)/b17-10-
InChIKeyNAAUAPGBVZFYRI-YVLHZVERSA-N
XLogP6.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.10
LogP ≤ 56.94
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

(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 6068683
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
(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-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602566
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545
4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126007580
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 2371140
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (CID 75409128) is (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1I.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is NAAUAPGBVZFYRI-YVLHZVERSA-N. The full InChI is InChI=1S/C23H15Br2IN2O2/c24-18-11-16(12-19(25)22(18)30-14-15-6-2-1-3-7-15)10-17(13-27)23(29)28-21-9-5-4-8-20(21)26/h1-12H,14H2,(H,28,29)/b17-10-.
What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 638.10 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 75409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).