7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C29H34N2O5 — CID 91049503

About 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91049503) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 91049503
• Molecular Formula: C29H34N2O5
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1CCc2ccc(OCCc3coc(C=CC4CCCCC4)n3)cc2C1C(=O)O
• InChI: InChI=1S/C29H34N2O5/c1-2-3-5-10-27(32)31-17-15-22-12-13-24(19-25(22)28(31)29(33)34)35-18-16-23-20-36-26(30-23)14-11-21-8-6-4-7-9-21/h2-3,5,10-14,19-21,28H,4,6-9,15-18H2,1H3,(H,33,34)
• InChIKey: KEFMZYKYHUBFTA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.53
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 91049503) is 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3coc(C=CC4CCCCC4)n3)cc2C1C(=O)O.

What is the InChIKey of 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is KEFMZYKYHUBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-2-3-5-10-27(32)31-17-15-22-12-13-24(19-25(22)28(31)29(33)34)35-18-16-23-20-36-26(30-23)14-11-21-8-6-4-7-9-21/h2-3,5,10-14,19-21,28H,4,6-9,15-18H2,1H3,(H,33,34).

What are the key properties of 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(2-cyclohexylethenyl)-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 91049503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).