benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C27H31N3O4 — CID 67795992

About benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 67795992) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• PubChem CID: 67795992
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• SMILES: CCCCCCOc1nc2c(OC(C)C)cccn2c1/C=C(/C#N)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-4-5-6-10-16-32-26-23(30-15-11-14-24(25(30)29-26)34-20(2)3)17-22(18-28)27(31)33-19-21-12-8-7-9-13-21/h7-9,11-15,17,20H,4-6,10,16,19H2,1-3H3/b22-17-
• InChIKey: HYTVDPPVLSIICN-XLNRJJMWSA-N
• XLogP: 5.73
• TPSA: 85.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The IUPAC name of benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 67795992) is benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

What is the SMILES notation for benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The canonical SMILES for benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is CCCCCCOc1nc2c(OC(C)C)cccn2c1/C=C(/C#N)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The InChIKey is HYTVDPPVLSIICN-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-5-6-10-16-32-26-23(30-15-11-14-24(25(30)29-26)34-20(2)3)17-22(18-28)27(31)33-19-21-12-8-7-9-13-21/h7-9,11-15,17,20H,4-6,10,16,19H2,1-3H3/b22-17-.

What are the key properties of benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 461.56 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 67795992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).