(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide

C21H19BrCl2N2O3 — CID 1285854

IUPAC(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N(C)C)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl2N2O3/c1-4-28-19-8-14(7-15(11-25)21(27)26(2)3)17(22)10-20(19)29-12-13-5-6-16(23)9-18(13)24/h5-10H,4,12H2,1-3H3/b15-7-
InChIKeyLDSHBUXIRUDUCO-CHHVJCJISA-N
MW498.20 g/mol
LogP5.73
Rot. Bonds7

About (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide

(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 1285854) has the molecular formula C21H19BrCl2N2O3 and a molecular weight of 498.20 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID1285854
Molecular FormulaC21H19BrCl2N2O3
Molecular Weight498.20 g/mol
Exact Mass496.00
IUPAC Name(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N(C)C)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl2N2O3/c1-4-28-19-8-14(7-15(11-25)21(27)26(2)3)17(22)10-20(19)29-12-13-5-6-16(23)9-18(13)24/h5-10H,4,12H2,1-3H3/b15-7-
InChIKeyLDSHBUXIRUDUCO-CHHVJCJISA-N
XLogP5.73
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.20
LogP ≤ 55.73
H-Bond Donors ≤ 50
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)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3767752
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126377990
(E)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6287349
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
CID 124534374
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126249801
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126020754
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252249
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 4319773

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide (CID 1285854) is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)N(C)C)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is LDSHBUXIRUDUCO-CHHVJCJISA-N. The full InChI is InChI=1S/C21H19BrCl2N2O3/c1-4-28-19-8-14(7-15(11-25)21(27)26(2)3)17(22)10-20(19)29-12-13-5-6-16(23)9-18(13)24/h5-10H,4,12H2,1-3H3/b15-7-.
What are the key properties of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 498.20 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 1285854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).