(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen

C27H32F6O3 — CID 159912383

About (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen

(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen (PubChem CID 159912383) has the molecular formula C27H32F6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen.

Molecular Properties

• Compound Name: (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
• PubChem CID: 159912383
• Molecular Formula: C27H32F6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
• SMILES: CC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C27H28F6O3.2H2/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)27(32,33)36-20-13-23(30)25(24(31)14-20)26(34)35-19-10-11-21(28)22(29)12-19;;/h10-18H,2-9H2,1H3;2*1H
• InChIKey: NXIPSGHMDAMGSC-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen?

The IUPAC name of (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen (CID 159912383) is (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen.

What is the SMILES notation for (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen?

The canonical SMILES for (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen is CC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1.[H][H].[H][H].

What is the InChIKey of (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen?

The InChIKey is NXIPSGHMDAMGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6O3.2H2/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)27(32,33)36-20-13-23(30)25(24(31)14-20)26(34)35-19-10-11-21(28)22(29)12-19;;/h10-18H,2-9H2,1H3;2*1H.

What are the key properties of (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen?

(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen has a molecular weight of 518.54 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen is sourced from PubChem (CID 159912383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).