(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C25H19BrClN3O4 — CID 126392594

IUPAC(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C25H19BrClN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12-
InChIKeySXQPNTWBCYAQNR-ATVHPVEESA-N
MW540.80 g/mol
LogP5.67
Rot. Bonds8

About (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126392594) has the molecular formula C25H19BrClN3O4 and a molecular weight of 540.80 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126392594
Molecular FormulaC25H19BrClN3O4
Molecular Weight540.80 g/mol
Exact Mass539.02
IUPAC Name(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C25H19BrClN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12-
InChIKeySXQPNTWBCYAQNR-ATVHPVEESA-N
XLogP5.67
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 55.67
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'}

Analyze (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262244
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 126392594) is (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is COc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)cc1.
What is the InChIKey of (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is SXQPNTWBCYAQNR-ATVHPVEESA-N. The full InChI is InChI=1S/C25H19BrClN3O4/c1-33-21-9-7-19(8-10-21)29-24(31)15-34-23-11-2-16(13-22(23)26)12-17(14-28)25(32)30-20-5-3-18(27)4-6-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b17-12-.
What are the key properties of (Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 540.80 g/mol, XLogP of 5.67, 8 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-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126392594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).