[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate

C30H30N2O4 — CID 19120775

About [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate (PubChem CID 19120775) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
• PubChem CID: 19120775
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
• SMILES: CCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(C)C)cc1
• InChI: InChI=1S/C30H30N2O4/c1-4-5-16-34-26-9-7-6-8-24(26)30(33)35-22-14-15-23-27(17-22)36-29(32)25(18-31)28(23)21-12-10-20(11-13-21)19(2)3/h6-15,17,19,28H,4-5,16,32H2,1-3H3
• InChIKey: LYTZXXKYEQUGHV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate (CID 19120775) is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate is CCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(C)C)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?

The InChIKey is LYTZXXKYEQUGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-4-5-16-34-26-9-7-6-8-24(26)30(33)35-22-14-15-23-27(17-22)36-29(32)25(18-31)28(23)21-12-10-20(11-13-21)19(2)3/h6-15,17,19,28H,4-5,16,32H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate has a molecular weight of 482.58 g/mol, XLogP of 6.43, 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-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate is sourced from PubChem (CID 19120775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).