[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate

C34H36N2O4 — CID 19125292

About [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19125292) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• PubChem CID: 19125292
• Molecular Formula: C34H36N2O4
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.27
• IUPAC Name: [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• SMILES: CC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(C(C)(C)C)cc4)ccc32)c1
• InChI: InChI=1S/C34H36N2O4/c1-22(2)17-18-38-26-8-6-7-24(19-26)32-28-15-14-27(20-30(28)40-33(36)29(32)21-35)39-31(37)16-11-23-9-12-25(13-10-23)34(3,4)5/h6-16,19-20,22,32H,17-18,36H2,1-5H3/b16-11+
• InChIKey: UXQGSKVMFHLNDW-LFIBNONCSA-N
• XLogP: 7.25
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] (E)-3-(4-tert-butylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19125292) is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

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

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

What is the InChIKey of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?

The InChIKey is UXQGSKVMFHLNDW-LFIBNONCSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-22(2)17-18-38-26-8-6-7-24(19-26)32-28-15-14-27(20-30(28)40-33(36)29(32)21-35)39-31(37)16-11-23-9-12-25(13-10-23)34(3,4)5/h6-16,19-20,22,32H,17-18,36H2,1-5H3/b16-11+.

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

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 536.67 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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] (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19125292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).