[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate

C32H34N2O5 — CID 19125307

About [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 19125307) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
• PubChem CID: 19125307
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
• SMILES: CC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1
• InChI: InChI=1S/C32H34N2O5/c1-20(2)14-15-36-25-7-5-6-23(16-25)30-27-13-12-26(17-29(27)39-31(34)28(30)18-33)38-32(35)22-8-10-24(11-9-22)37-19-21(3)4/h5-13,16-17,20-21,30H,14-15,19,34H2,1-4H3
• InChIKey: UBZYKDDTAZIUSE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.58
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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (CID 19125307) is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is CC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?

The InChIKey is UBZYKDDTAZIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-20(2)14-15-36-25-7-5-6-23(16-25)30-27-13-12-26(17-29(27)39-31(34)28(30)18-33)38-32(35)22-8-10-24(11-9-22)37-19-21(3)4/h5-13,16-17,20-21,30H,14-15,19,34H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 526.63 g/mol, XLogP of 6.58, 10 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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 19125307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).