(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C24H16Br2ClN3O3 — CID 126271226

IUPAC(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H16Br2ClN3O3/c25-17-10-15(9-16(13-28)24(32)30-20-8-4-5-18(27)12-20)23(21(26)11-17)33-14-22(31)29-19-6-2-1-3-7-19/h1-12H,14H2,(H,29,31)(H,30,32)/b16-9-
InChIKeyMKSNAYFRDDOCEB-SXGWCWSVSA-N
MW589.67 g/mol
LogP6.43
Rot. Bonds7

About (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126271226) has the molecular formula C24H16Br2ClN3O3 and a molecular weight of 589.67 g/mol. Its IUPAC name is (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126271226
Molecular FormulaC24H16Br2ClN3O3
Molecular Weight589.67 g/mol
Exact Mass586.92
IUPAC Name(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H16Br2ClN3O3/c25-17-10-15(9-16(13-28)24(32)30-20-8-4-5-18(27)12-20)23(21(26)11-17)33-14-22(31)29-19-6-2-1-3-7-19/h1-12H,14H2,(H,29,31)(H,30,32)/b16-9-
InChIKeyMKSNAYFRDDOCEB-SXGWCWSVSA-N
XLogP6.43
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 56.43
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'}

Analyze (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126267747
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126258358
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126265201
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126271226) is (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/c1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is MKSNAYFRDDOCEB-SXGWCWSVSA-N. The full InChI is InChI=1S/C24H16Br2ClN3O3/c25-17-10-15(9-16(13-28)24(32)30-20-8-4-5-18(27)12-20)23(21(26)11-17)33-14-22(31)29-19-6-2-1-3-7-19/h1-12H,14H2,(H,29,31)(H,30,32)/b16-9-.
What are the key properties of (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 589.67 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126271226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).