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

C34H28N2O5 — CID 19123123

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

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19123123) has the molecular formula C34H28N2O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 19123123
• Molecular Formula: C34H28N2O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.20
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H28N2O5/c1-22-8-10-23(11-9-22)12-17-32(37)40-26-14-15-27-30(19-26)41-34(36)28(20-35)33(27)25-13-16-29(31(18-25)38-2)39-21-24-6-4-3-5-7-24/h3-19,33H,21,36H2,1-2H3/b17-12+
• InChIKey: GYDWYMQGKMYEQT-SFQUDFHCSA-N
• XLogP: 6.42
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19123123) is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1.

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

The InChIKey is GYDWYMQGKMYEQT-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H28N2O5/c1-22-8-10-23(11-9-22)12-17-32(37)40-26-14-15-27-30(19-26)41-34(36)28(20-35)33(27)25-13-16-29(31(18-25)38-2)39-21-24-6-4-3-5-7-24/h3-19,33H,21,36H2,1-2H3/b17-12+.

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

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 544.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19123123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).