[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate

C36H34N2O6 — CID 19127457

About [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate (PubChem CID 19127457) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate
• PubChem CID: 19127457
• Molecular Formula: C36H34N2O6
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.24
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate
• SMILES: CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C36H34N2O6/c1-4-18-41-27-13-10-25(11-14-27)36(39)43-28-15-16-29-32(20-28)44-35(38)30(21-37)34(29)26-12-17-31(33(19-26)40-5-2)42-22-24-8-6-23(3)7-9-24/h6-17,19-20,34H,4-5,18,22,38H2,1-3H3
• InChIKey: GMSNCDHLGCAPPN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate (CID 19127457) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)c(OCC)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate?

The InChIKey is GMSNCDHLGCAPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-4-18-41-27-13-10-25(11-14-27)36(39)43-28-15-16-29-32(20-28)44-35(38)30(21-37)34(29)26-12-17-31(33(19-26)40-5-2)42-22-24-8-6-23(3)7-9-24/h6-17,19-20,34H,4-5,18,22,38H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate?

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate has a molecular weight of 590.68 g/mol, XLogP of 7.20, 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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate is sourced from PubChem (CID 19127457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).