[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C33H34N2O6 — CID 19124971

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 19124971) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 19124971
• Molecular Formula: C33H34N2O6
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.24
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(OC)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C33H34N2O6/c1-5-38-30-18-23(9-14-28(30)39-17-16-21(2)3)32-26-13-12-25(19-29(26)41-33(35)27(32)20-34)40-31(36)15-8-22-6-10-24(37-4)11-7-22/h6-15,18-19,21,32H,5,16-17,35H2,1-4H3/b15-8+
• InChIKey: XQIRYJSGNMKHKZ-OVCLIPMQSA-N
• XLogP: 6.36
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 19124971) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(OC)cc4)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is XQIRYJSGNMKHKZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-5-38-30-18-23(9-14-28(30)39-17-16-21(2)3)32-26-13-12-25(19-29(26)41-33(35)27(32)20-34)40-31(36)15-8-22-6-10-24(37-4)11-7-22/h6-15,18-19,21,32H,5,16-17,35H2,1-4H3/b15-8+.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 554.64 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19124971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).