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

C35H30N2O4 — CID 19123613

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19123613) has the molecular formula C35H30N2O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• PubChem CID: 19123613
• Molecular Formula: C35H30N2O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.22
• IUPAC Name: [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• SMILES: CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Oc3ccccc3)c2)cc1
• InChI: InChI=1S/C35H30N2O4/c1-35(2,3)25-15-12-23(13-16-25)14-19-32(38)40-28-17-18-29-31(21-28)41-34(37)30(22-36)33(29)24-8-7-11-27(20-24)39-26-9-5-4-6-10-26/h4-21,33H,37H2,1-3H3/b19-14+
• InChIKey: ABCSUTLRPKWKDB-XMHGGMMESA-N
• XLogP: 7.61
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	7.61
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-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19123613) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Oc3ccccc3)c2)cc1.

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

The InChIKey is ABCSUTLRPKWKDB-XMHGGMMESA-N. The full InChI is InChI=1S/C35H30N2O4/c1-35(2,3)25-15-12-23(13-16-25)14-19-32(38)40-28-17-18-29-31(21-28)41-34(37)30(22-36)33(29)24-8-7-11-27(20-24)39-26-9-5-4-6-10-26/h4-21,33H,37H2,1-3H3/b19-14+.

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 542.64 g/mol, XLogP of 7.61, 6 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-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19123613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).