[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate

C30H30N2O5 — CID 19123262

About [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate (PubChem CID 19123262) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
• PubChem CID: 19123262
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)cc1OC
• InChI: InChI=1S/C30H30N2O5/c1-4-5-6-14-35-25-13-10-20(16-27(25)34-3)28-23-12-11-22(17-26(23)37-29(32)24(28)18-31)36-30(33)21-9-7-8-19(2)15-21/h7-13,15-17,28H,4-6,14,32H2,1-3H3
• InChIKey: DOOCDKVYKXXCFF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate (CID 19123262) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate?

The InChIKey is DOOCDKVYKXXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-4-5-6-14-35-25-13-10-20(16-27(25)34-3)28-23-12-11-22(17-26(23)37-29(32)24(28)18-31)36-30(33)21-9-7-8-19(2)15-21/h7-13,15-17,28H,4-6,14,32H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate?

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate has a molecular weight of 498.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate is sourced from PubChem (CID 19123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).