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

C35H46F2O4 — CID 67967537

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

[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate (PubChem CID 67967537) has the molecular formula C35H46F2O4 and a molecular weight of 568.75 g/mol. Its IUPAC name is [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate
• PubChem CID: 67967537
• Molecular Formula: C35H46F2O4
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.34
• IUPAC Name: [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate
• SMILES: CCCC1CCC2CC(c3ccc(OC(=O)C4CCC(COc5ccc(OCC)c(F)c5F)CC4)cc3)CCC2C1
• InChI: InChI=1S/C35H46F2O4/c1-3-5-23-6-11-29-21-28(13-12-27(29)20-23)25-14-16-30(17-15-25)41-35(38)26-9-7-24(8-10-26)22-40-32-19-18-31(39-4-2)33(36)34(32)37/h14-19,23-24,26-29H,3-13,20-22H2,1-2H3
• InChIKey: XHQSRROAFJTMAV-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	9.25
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-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate (CID 67967537) is [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate is CCCC1CCC2CC(c3ccc(OC(=O)C4CCC(COc5ccc(OCC)c(F)c5F)CC4)cc3)CCC2C1.

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

The InChIKey is XHQSRROAFJTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O4/c1-3-5-23-6-11-29-21-28(13-12-27(29)20-23)25-14-16-30(17-15-25)41-35(38)26-9-7-24(8-10-26)22-40-32-19-18-31(39-4-2)33(36)34(32)37/h14-19,23-24,26-29H,3-13,20-22H2,1-2H3.

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

[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate has a molecular weight of 568.75 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67967537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).