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

C18H14Br2N2O3 — CID 18530560

IUPAC(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O3/c1-10-4-3-5-13(6-10)22-18(24)12(9-21)7-11-8-14(25-2)17(23)16(20)15(11)19/h3-8,23H,1-2H3,(H,22,24)/b12-7-
InChIKeyWPMFTRIJBJRUQJ-GHXNOFRVSA-N
MW466.13 g/mol
LogP4.78
Rot. Bonds4

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

(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 18530560) has the molecular formula C18H14Br2N2O3 and a molecular weight of 466.13 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
PubChem CID18530560
Molecular FormulaC18H14Br2N2O3
Molecular Weight466.13 g/mol
Exact Mass463.94
IUPAC Name(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O3/c1-10-4-3-5-13(6-10)22-18(24)12(9-21)7-11-8-14(25-2)17(23)16(20)15(11)19/h3-8,23H,1-2H3,(H,22,24)/b12-7-
InChIKeyWPMFTRIJBJRUQJ-GHXNOFRVSA-N
XLogP4.78
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 54.78
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

(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(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
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21229477
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 18530561
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide (CID 18530560) is (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)c(Br)c1O.
What is the InChIKey of (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is WPMFTRIJBJRUQJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H14Br2N2O3/c1-10-4-3-5-13(6-10)22-18(24)12(9-21)7-11-8-14(25-2)17(23)16(20)15(11)19/h3-8,23H,1-2H3,(H,22,24)/b12-7-.
What are the key properties of (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 466.13 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18530560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).