[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate

C34H36Cl2N2O6 — CID 19129024

About [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate

[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19129024) has the molecular formula C34H36Cl2N2O6 and a molecular weight of 639.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19129024
• Molecular Formula: C34H36Cl2N2O6
• Molecular Weight: 639.58 g/mol
• Exact Mass: 638.20
• IUPAC Name: [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: CCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCCCC)c(Cl)c4)ccc32)cc1OC
• InChI: InChI=1S/C34H36Cl2N2O6/c1-4-6-8-9-15-41-28-13-10-21(18-30(28)40-3)31-24-12-11-23(19-29(24)44-33(38)25(31)20-37)43-34(39)22-16-26(35)32(27(36)17-22)42-14-7-5-2/h10-13,16-19,31H,4-9,14-15,38H2,1-3H3
• InChIKey: OLHNDPGRJCNMSQ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	8.58
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19129024) is [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCCCC)c(Cl)c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The InChIKey is OLHNDPGRJCNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N2O6/c1-4-6-8-9-15-41-28-13-10-21(18-30(28)40-3)31-24-12-11-23(19-29(24)44-33(38)25(31)20-37)43-34(39)22-16-26(35)32(27(36)17-22)42-14-7-5-2/h10-13,16-19,31H,4-9,14-15,38H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 639.58 g/mol, XLogP of 8.58, 14 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-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19129024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).