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

C33H27ClN2O5 — CID 19127425

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate (PubChem CID 19127425) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate
• PubChem CID: 19127425
• Molecular Formula: C33H27ClN2O5
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.16
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C33H27ClN2O5/c1-3-38-30-16-23(10-15-28(30)39-19-21-6-4-20(2)5-7-21)31-26-14-13-25(17-29(26)41-32(36)27(31)18-35)40-33(37)22-8-11-24(34)12-9-22/h4-17,31H,3,19,36H2,1-2H3
• InChIKey: PSMKDRHBJSSYPN-UHFFFAOYSA-N
• XLogP: 7.06
• 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	567.04
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate (CID 19127425) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is PSMKDRHBJSSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-3-38-30-16-23(10-15-28(30)39-19-21-6-4-20(2)5-7-21)31-26-14-13-25(17-29(26)41-32(36)27(31)18-35)40-33(37)22-8-11-24(34)12-9-22/h4-17,31H,3,19,36H2,1-2H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate has a molecular weight of 567.04 g/mol, XLogP of 7.06, 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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 19127425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).