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

C30H28N2O4 — CID 19121288

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

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19121288) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 19121288
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• SMILES: CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(C)cc4)ccc32)cc1
• InChI: InChI=1S/C30H28N2O4/c1-3-4-17-34-23-12-10-22(11-13-23)29-25-15-14-24(18-27(25)36-30(32)26(29)19-31)35-28(33)16-9-21-7-5-20(2)6-8-21/h5-16,18,29H,3-4,17,32H2,1-2H3/b16-9+
• InChIKey: XWBXMUOJOQBOTL-CXUHLZMHSA-N
• XLogP: 6.01
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19121288) is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(C)cc4)ccc32)cc1.

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

The InChIKey is XWBXMUOJOQBOTL-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-4-17-34-23-12-10-22(11-13-23)29-25-15-14-24(18-27(25)36-30(32)26(29)19-31)35-28(33)16-9-21-7-5-20(2)6-8-21/h5-16,18,29H,3-4,17,32H2,1-2H3/b16-9+.

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

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 480.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).