(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C19H16BrClN2O4 — CID 17267194

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C19H16BrClN2O4/c1-25-16-5-4-13(21)9-15(16)23-19(24)12(10-22)6-11-7-14(20)18(27-3)17(8-11)26-2/h4-9H,1-3H3,(H,23,24)/b12-6+
InChIKeyNLFBCGKNZXFEMA-WUXMJOGZSA-N
MW451.70 g/mol
LogP4.67
Rot. Bonds6

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 17267194) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID17267194
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C19H16BrClN2O4/c1-25-16-5-4-13(21)9-15(16)23-19(24)12(10-22)6-11-7-14(20)18(27-3)17(8-11)26-2/h4-9H,1-3H3,(H,23,24)/b12-6+
InChIKeyNLFBCGKNZXFEMA-WUXMJOGZSA-N
XLogP4.67
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 17267194) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is NLFBCGKNZXFEMA-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-25-16-5-4-13(21)9-15(16)23-19(24)12(10-22)6-11-7-14(20)18(27-3)17(8-11)26-2/h4-9H,1-3H3,(H,23,24)/b12-6+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 451.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 17267194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).