4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C32H35NO6 — CID 158490997

About 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 158490997) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158490997
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: C[C@@H](Oc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C32H35NO6/c1-22(23-6-3-2-4-7-23)38-27-17-11-25(12-18-27)31(35)33-21-5-8-30(34)24-9-15-28(16-10-24)39-29-19-13-26(14-20-29)32(36)37/h2-4,6-7,9-12,15-18,22,26,29H,5,8,13-14,19-21H2,1H3,(H,33,35)(H,36,37)/t22-,26?,29?/m1/s1
• InChIKey: HIRQJIHFGSRTEV-NVIUQHBASA-N
• XLogP: 6.24
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 158490997) is 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is C[C@@H](Oc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)cc1)c1ccccc1.

What is the InChIKey of 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is HIRQJIHFGSRTEV-NVIUQHBASA-N. The full InChI is InChI=1S/C32H35NO6/c1-22(23-6-3-2-4-7-23)38-27-17-11-25(12-18-27)31(35)33-21-5-8-30(34)24-9-15-28(16-10-24)39-29-19-13-26(14-20-29)32(36)37/h2-4,6-7,9-12,15-18,22,26,29H,5,8,13-14,19-21H2,1H3,(H,33,35)(H,36,37)/t22-,26?,29?/m1/s1.

What are the key properties of 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 529.63 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158490997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).