[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate

C35H40N2O6 — CID 19125079

About [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate (PubChem CID 19125079) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
• PubChem CID: 19125079
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
• SMILES: CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OCCCC)c4)ccc32)cc1OC
• InChI: InChI=1S/C35H40N2O6/c1-4-6-8-9-10-19-41-30-17-14-24(21-32(30)39-3)33-28-16-15-27(22-31(28)43-34(37)29(33)23-36)42-35(38)25-12-11-13-26(20-25)40-18-7-5-2/h11-17,20-22,33H,4-10,18-19,37H2,1-3H3
• InChIKey: GOCRZYJYJHCMTQ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	7.66
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate (CID 19125079) is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OCCCC)c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate?

The InChIKey is GOCRZYJYJHCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-4-6-8-9-10-19-41-30-17-14-24(21-32(30)39-3)33-28-16-15-27(22-31(28)43-34(37)29(33)23-36)42-35(38)25-12-11-13-26(20-25)40-18-7-5-2/h11-17,20-22,33H,4-10,18-19,37H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate?

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate has a molecular weight of 584.71 g/mol, XLogP of 7.66, 15 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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate is sourced from PubChem (CID 19125079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).