(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C24H16BrClN4O5 — CID 126274672

About (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126274672) has the molecular formula C24H16BrClN4O5 and a molecular weight of 555.77 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126274672
• Molecular Formula: C24H16BrClN4O5
• Molecular Weight: 555.77 g/mol
• Exact Mass: 554.00
• IUPAC Name: (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16BrClN4O5/c25-17-8-9-22(35-14-23(31)29-21-7-2-1-6-20(21)26)15(11-17)10-16(13-27)24(32)28-18-4-3-5-19(12-18)30(33)34/h1-12H,14H2,(H,28,32)(H,29,31)/b16-10-
• InChIKey: UTPOVBFEEQRUJQ-YBEGLDIGSA-N
• XLogP: 5.57
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126274672) is (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is UTPOVBFEEQRUJQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H16BrClN4O5/c25-17-8-9-22(35-14-23(31)29-21-7-2-1-6-20(21)26)15(11-17)10-16(13-27)24(32)28-18-4-3-5-19(12-18)30(33)34/h1-12H,14H2,(H,28,32)(H,29,31)/b16-10-.

What are the key properties of (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 555.77 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126274672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).