[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate

C33H34N2O6 — CID 19124904

About [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate

[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate (PubChem CID 19124904) 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-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
• PubChem CID: 19124904
• Molecular Formula: C33H34N2O6
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.24
• IUPAC Name: [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
• SMILES: C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCCCC)c(OCC)c2)cc1
• InChI: InChI=1S/C33H34N2O6/c1-4-7-8-18-39-28-16-11-23(19-30(28)37-6-3)31-26-15-14-25(20-29(26)41-32(35)27(31)21-34)40-33(36)22-9-12-24(13-10-22)38-17-5-2/h5,9-16,19-20,31H,2,4,6-8,17-18,35H2,1,3H3
• InChIKey: SGAJAUXRPAGWIN-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate (CID 19124904) is [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCCCC)c(OCC)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate?

The InChIKey is SGAJAUXRPAGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-4-7-8-18-39-28-16-11-23(19-30(28)37-6-3)31-26-15-14-25(20-29(26)41-32(35)27(31)21-34)40-33(36)22-9-12-24(13-10-22)38-17-5-2/h5,9-16,19-20,31H,2,4,6-8,17-18,35H2,1,3H3.

What are the key properties of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate?

[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate has a molecular weight of 554.64 g/mol, XLogP of 6.66, 13 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-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 19124904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).