3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid

C29H32FNO5 — CID 59529452

About 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 59529452) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
• PubChem CID: 59529452
• Molecular Formula: C29H32FNO5
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.23
• IUPAC Name: 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)o1
• InChI: InChI=1S/C29H32FNO5/c1-18-16-22(30)10-13-24(18)26-17-25(19(2)35-26)28(20-6-4-3-5-7-20)36-23-11-8-21(9-12-23)29(34)31-15-14-27(32)33/h8-13,16-17,20,28H,3-7,14-15H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: SCFHYENWOAETQS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid (CID 59529452) is 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid is Cc1cc(F)ccc1-c1cc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)o1.

What is the InChIKey of 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid?

The InChIKey is SCFHYENWOAETQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-18-16-22(30)10-13-24(18)26-17-25(19(2)35-26)28(20-6-4-3-5-7-20)36-23-11-8-21(9-12-23)29(34)31-15-14-27(32)33/h8-13,16-17,20,28H,3-7,14-15H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid?

3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).