1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid

C25H35NO5 — CID 142936181

About 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid

1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid (PubChem CID 142936181) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid
• PubChem CID: 142936181
• Molecular Formula: C25H35NO5
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.25
• IUPAC Name: 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid
• SMILES: CC1=CC=C(c2nc(COC3CCCC(COC4(C(=O)O)CCCC4)C3)c(C)o2)CC1
• InChI: InChI=1S/C25H35NO5/c1-17-8-10-20(11-9-17)23-26-22(18(2)31-23)16-29-21-7-5-6-19(14-21)15-30-25(24(27)28)12-3-4-13-25/h8,10,19,21H,3-7,9,11-16H2,1-2H3,(H,27,28)
• InChIKey: XVNUFUGDIJNGNJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid (CID 142936181) is 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid is CC1=CC=C(c2nc(COC3CCCC(COC4(C(=O)O)CCCC4)C3)c(C)o2)CC1.

What is the InChIKey of 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid?

The InChIKey is XVNUFUGDIJNGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5/c1-17-8-10-20(11-9-17)23-26-22(18(2)31-23)16-29-21-7-5-6-19(14-21)15-30-25(24(27)28)12-3-4-13-25/h8,10,19,21H,3-7,9,11-16H2,1-2H3,(H,27,28).

What are the key properties of 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid?

1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142936181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).