[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C29H36F2O4 — CID 67967306

About [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 67967306) has the molecular formula C29H36F2O4 and a molecular weight of 486.60 g/mol. Its IUPAC name is [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
• PubChem CID: 67967306
• Molecular Formula: C29H36F2O4
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26
• IUPAC Name: [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
• SMILES: CCCC1CCC2CC(C(=O)Oc3ccc(COc4ccc(OCC)c(F)c4F)cc3)CCC2C1
• InChI: InChI=1S/C29H36F2O4/c1-3-5-19-6-9-22-17-23(11-10-21(22)16-19)29(32)35-24-12-7-20(8-13-24)18-34-26-15-14-25(33-4-2)27(30)28(26)31/h7-8,12-15,19,21-23H,3-6,9-11,16-18H2,1-2H3
• InChIKey: ZAGHOZMRDRXYFL-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The IUPAC name of [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 67967306) is [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

What is the SMILES notation for [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The canonical SMILES for [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCC1CCC2CC(C(=O)Oc3ccc(COc4ccc(OCC)c(F)c4F)cc3)CCC2C1.

What is the InChIKey of [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The InChIKey is ZAGHOZMRDRXYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2O4/c1-3-5-19-6-9-22-17-23(11-10-21(22)16-19)29(32)35-24-12-7-20(8-13-24)18-34-26-15-14-25(33-4-2)27(30)28(26)31/h7-8,12-15,19,21-23H,3-6,9-11,16-18H2,1-2H3.

What are the key properties of [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 486.60 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 67967306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).