[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate

C33H36N2O5 — CID 19123344

About [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 19123344) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate
• PubChem CID: 19123344
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C33H36N2O5/c1-20(2)15-16-38-27-14-9-22(17-29(27)37-6)30-25-13-12-24(18-28(25)40-31(35)26(30)19-34)39-32(36)21-7-10-23(11-8-21)33(3,4)5/h7-14,17-18,20,30H,15-16,35H2,1-6H3
• InChIKey: MMOZQAGQQSMIQX-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.85
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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate (CID 19123344) is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)ccc1OCCC(C)C.

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

The InChIKey is MMOZQAGQQSMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-20(2)15-16-38-27-14-9-22(17-29(27)37-6)30-25-13-12-24(18-28(25)40-31(35)26(30)19-34)39-32(36)21-7-10-23(11-8-21)33(3,4)5/h7-14,17-18,20,30H,15-16,35H2,1-6H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 540.66 g/mol, XLogP of 6.85, 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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19123344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).