(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide

C18H13Br2ClN2O3 — CID 21234624

IUPAC(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)c(Br)c(Br)c1O
InChIInChI=1S/C18H13Br2ClN2O3/c1-9-3-4-12(7-13(9)21)23-18(25)11(8-22)5-10-6-14(26-2)17(24)16(20)15(10)19/h3-7,24H,1-2H3,(H,23,25)/b11-5+
InChIKeyIBTCLLZHLHZHMZ-VZUCSPMQSA-N
MW500.57 g/mol
LogP5.43
Rot. Bonds4

About (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide

(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide (PubChem CID 21234624) has the molecular formula C18H13Br2ClN2O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
PubChem CID21234624
Molecular FormulaC18H13Br2ClN2O3
Molecular Weight500.57 g/mol
Exact Mass497.90
IUPAC Name(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)c(Br)c(Br)c1O
InChIInChI=1S/C18H13Br2ClN2O3/c1-9-3-4-12(7-13(9)21)23-18(25)11(8-22)5-10-6-14(26-2)17(24)16(20)15(10)19/h3-7,24H,1-2H3,(H,23,25)/b11-5+
InChIKeyIBTCLLZHLHZHMZ-VZUCSPMQSA-N
XLogP5.43
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 18530560
(E)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234552
2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 41270329
N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 962728
(Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126000122
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7969813
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 877231
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide (CID 21234624) is (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)c(Br)c(Br)c1O.
What is the InChIKey of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The InChIKey is IBTCLLZHLHZHMZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H13Br2ClN2O3/c1-9-3-4-12(7-13(9)21)23-18(25)11(8-22)5-10-6-14(26-2)17(24)16(20)15(10)19/h3-7,24H,1-2H3,(H,23,25)/b11-5+.
What are the key properties of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide has a molecular weight of 500.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21234624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).