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

C29H25FN2O3 — CID 19121856

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

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19121856) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
• PubChem CID: 19121856
• Molecular Formula: C29H25FN2O3
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.18
• IUPAC Name: [2-amino-3-cyano-4-(2-fluorophenyl)-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)C3c2ccccc2F)cc1
• InChI: InChI=1S/C29H25FN2O3/c1-29(2,3)19-11-8-18(9-12-19)10-15-26(33)34-20-13-14-22-25(16-20)35-28(32)23(17-31)27(22)21-6-4-5-7-24(21)30/h4-16,27H,32H2,1-3H3/b15-10+
• InChIKey: WZCFBWBLACMQMR-XNTDXEJSSA-N
• XLogP: 5.96
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19121856) is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(2-fluorophenyl)-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)C3c2ccccc2F)cc1.

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

The InChIKey is WZCFBWBLACMQMR-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-29(2,3)19-11-8-18(9-12-19)10-15-26(33)34-20-13-14-22-25(16-20)35-28(32)23(17-31)27(22)21-6-4-5-7-24(21)30/h4-16,27H,32H2,1-3H3/b15-10+.

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

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 468.53 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).