4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C28H27F2NO5 — CID 160709675

About 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 160709675) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 160709675
• Molecular Formula: C28H27F2NO5
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.19
• IUPAC Name: 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(NCCCC(=O)c1cc(F)c(OC2CCC(C(=O)O)CC2)cc1F)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H27F2NO5/c29-23-16-26(36-21-11-9-18(10-12-21)28(34)35)24(30)15-22(23)25(32)6-3-13-31-27(33)20-8-7-17-4-1-2-5-19(17)14-20/h1-2,4-5,7-8,14-16,18,21H,3,6,9-13H2,(H,31,33)(H,34,35)
• InChIKey: RRROTGFTDLSUTR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.70 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	495.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 160709675) is 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCCC(=O)c1cc(F)c(OC2CCC(C(=O)O)CC2)cc1F)c1ccc2ccccc2c1.

What is the InChIKey of 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is RRROTGFTDLSUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5/c29-23-16-26(36-21-11-9-18(10-12-21)28(34)35)24(30)15-22(23)25(32)6-3-13-31-27(33)20-8-7-17-4-1-2-5-19(17)14-20/h1-2,4-5,7-8,14-16,18,21H,3,6,9-13H2,(H,31,33)(H,34,35).

What are the key properties of 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 495.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160709675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).