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

C36H31FN2O4 — CID 19126250

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19126250) has the molecular formula C36H31FN2O4 and a molecular weight of 574.65 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• PubChem CID: 19126250
• Molecular Formula: C36H31FN2O4
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.23
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-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)C3c2ccc(OCc3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C36H31FN2O4/c1-36(2,3)26-11-4-23(5-12-26)8-19-33(40)42-29-17-18-30-32(20-29)43-35(39)31(21-38)34(30)25-9-15-28(16-10-25)41-22-24-6-13-27(37)14-7-24/h4-20,34H,22,39H2,1-3H3/b19-8+
• InChIKey: DXLNPTZEQWUTTH-UFWORHAWSA-N
• XLogP: 7.54
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	7.54
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-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19126250) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-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)C3c2ccc(OCc3ccc(F)cc3)cc2)cc1.

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

The InChIKey is DXLNPTZEQWUTTH-UFWORHAWSA-N. The full InChI is InChI=1S/C36H31FN2O4/c1-36(2,3)26-11-4-23(5-12-26)8-19-33(40)42-29-17-18-30-32(20-29)43-35(39)31(21-38)34(30)25-9-15-28(16-10-25)41-22-24-6-13-27(37)14-7-24/h4-20,34H,22,39H2,1-3H3/b19-8+.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 574.65 g/mol, XLogP of 7.54, 7 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-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19126250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).