(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C27H24BrN3O5 — CID 126061460

About (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126061460) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 126061460
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1
• InChI: InChI=1S/C27H24BrN3O5/c1-17-5-4-6-21(11-17)30-25(32)16-36-26-23(28)13-18(14-24(26)35-3)12-19(15-29)27(33)31-20-7-9-22(34-2)10-8-20/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b19-12+
• InChIKey: HXRLIYNTYXEOKX-XDHOZWIPSA-N
• XLogP: 5.34
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	5.34
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 126061460) is (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1.

What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is HXRLIYNTYXEOKX-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c1-17-5-4-6-21(11-17)30-25(32)16-36-26-23(28)13-18(14-24(26)35-3)12-19(15-29)27(33)31-20-7-9-22(34-2)10-8-20/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b19-12+.

What are the key properties of (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 550.41 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126061460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).