(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

C18H13BrCl2N2O3 — CID 2713839

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C18H13BrCl2N2O3/c1-25-15-7-10(12(19)8-16(15)26-2)6-11(9-22)18(24)23-17-13(20)4-3-5-14(17)21/h3-8H,1-2H3,(H,23,24)/b11-6+
InChIKeyLZHUNNATDPMLEO-IZZDOVSWSA-N
MW456.12 g/mol
LogP5.32
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 2713839) has the molecular formula C18H13BrCl2N2O3 and a molecular weight of 456.12 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID2713839
Molecular FormulaC18H13BrCl2N2O3
Molecular Weight456.12 g/mol
Exact Mass453.95
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C18H13BrCl2N2O3/c1-25-15-7-10(12(19)8-16(15)26-2)6-11(9-22)18(24)23-17-13(20)4-3-5-14(17)21/h3-8H,1-2H3,(H,23,24)/b11-6+
InChIKeyLZHUNNATDPMLEO-IZZDOVSWSA-N
XLogP5.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.12
LogP ≤ 55.32
H-Bond Donors ≤ 51
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-(2,6-dichlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 124624512
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(Z)-3-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534650
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124534656
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070910
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (CID 2713839) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is LZHUNNATDPMLEO-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3/c1-25-15-7-10(12(19)8-16(15)26-2)6-11(9-22)18(24)23-17-13(20)4-3-5-14(17)21/h3-8H,1-2H3,(H,23,24)/b11-6+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 456.12 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 2713839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).