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

C20H16BrCl2N3O4 — CID 126247985

IUPAC(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O4/c1-2-29-17-7-11(5-13(9-24)19(27)26-20(25)28)6-15(21)18(17)30-10-12-3-4-14(22)8-16(12)23/h3-8H,2,10H2,1H3,(H3,25,26,27,28)/b13-5-
InChIKeyYSAQLUUOSBJDRE-ACAGNQJTSA-N
MW513.18 g/mol
LogP4.84
Rot. Bonds7

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

(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126247985) has the molecular formula C20H16BrCl2N3O4 and a molecular weight of 513.18 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126247985
Molecular FormulaC20H16BrCl2N3O4
Molecular Weight513.18 g/mol
Exact Mass510.97
IUPAC Name(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O4/c1-2-29-17-7-11(5-13(9-24)19(27)26-20(25)28)6-15(21)18(17)30-10-12-3-4-14(22)8-16(12)23/h3-8H,2,10H2,1H3,(H3,25,26,27,28)/b13-5-
InChIKeyYSAQLUUOSBJDRE-ACAGNQJTSA-N
XLogP4.84
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.18
LogP ≤ 54.84
H-Bond Donors ≤ 52
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)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 171138880
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126196336
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126247985) is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is YSAQLUUOSBJDRE-ACAGNQJTSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O4/c1-2-29-17-7-11(5-13(9-24)19(27)26-20(25)28)6-15(21)18(17)30-10-12-3-4-14(22)8-16(12)23/h3-8H,2,10H2,1H3,(H3,25,26,27,28)/b13-5-.
What are the key properties of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 513.18 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126247985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).