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

C34H36Cl2N2O5 — CID 19129456

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

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19129456) has the molecular formula C34H36Cl2N2O5 and a molecular weight of 623.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19129456
• Molecular Formula: C34H36Cl2N2O5
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.20
• IUPAC Name: [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCCCC)c(Cl)c4)ccc32)cc1
• InChI: InChI=1S/C34H36Cl2N2O5/c1-3-5-7-8-9-17-40-24-12-10-22(11-13-24)31-26-15-14-25(20-30(26)43-33(38)27(31)21-37)42-34(39)23-18-28(35)32(29(36)19-23)41-16-6-4-2/h10-15,18-20,31H,3-9,16-17,38H2,1-2H3
• InChIKey: NHLQQBUYTSXZCX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19129456) is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCCCC)c(Cl)c4)ccc32)cc1.

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

The InChIKey is NHLQQBUYTSXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N2O5/c1-3-5-7-8-9-17-40-24-12-10-22(11-13-24)31-26-15-14-25(20-30(26)43-33(38)27(31)21-37)42-34(39)23-18-28(35)32(29(36)19-23)41-16-6-4-2/h10-15,18-20,31H,3-9,16-17,38H2,1-2H3.

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

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 623.58 g/mol, XLogP of 8.96, 14 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-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19129456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).