[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C33H26N2O4 — CID 19121368

About [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19121368) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 19121368
• Molecular Formula: C33H26N2O4
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.19
• IUPAC Name: [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H26N2O4/c1-22-7-9-23(10-8-22)11-18-31(36)38-27-16-17-28-30(19-27)39-33(35)29(20-34)32(28)25-12-14-26(15-13-25)37-21-24-5-3-2-4-6-24/h2-19,32H,21,35H2,1H3/b18-11+
• InChIKey: WOQUMHUQBHGWLH-WOJGMQOQSA-N
• XLogP: 6.41
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19121368) is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3)cc2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The InChIKey is WOQUMHUQBHGWLH-WOJGMQOQSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-22-7-9-23(10-8-22)11-18-31(36)38-27-16-17-28-30(19-27)39-33(35)29(20-34)32(28)25-12-14-26(15-13-25)37-21-24-5-3-2-4-6-24/h2-19,32H,21,35H2,1H3/b18-11+.

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

[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 514.58 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19121368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).