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

C34H46F2O2 — CID 67967500

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

2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967500) has the molecular formula C34H46F2O2 and a molecular weight of 524.74 g/mol. Its IUPAC name is 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967500
• Molecular Formula: C34H46F2O2
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.35
• IUPAC Name: 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCC1CCC2CC(c3ccc(C4CCC(COc5ccc(OCC)c(F)c5F)CC4)cc3)CCC2C1
• InChI: InChI=1S/C34H46F2O2/c1-3-5-23-6-11-30-21-29(17-16-28(30)20-23)27-14-12-26(13-15-27)25-9-7-24(8-10-25)22-38-32-19-18-31(37-4-2)33(35)34(32)36/h12-15,18-19,23-25,28-30H,3-11,16-17,20-22H2,1-2H3
• InChIKey: COYWGGYUDASMJD-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967500) is 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

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

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

The InChIKey is COYWGGYUDASMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2O2/c1-3-5-23-6-11-30-21-29(17-16-28(30)20-23)27-14-12-26(13-15-27)25-9-7-24(8-10-25)22-38-32-19-18-31(37-4-2)33(35)34(32)36/h12-15,18-19,23-25,28-30H,3-11,16-17,20-22H2,1-2H3.

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

2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 524.74 g/mol, XLogP of 9.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).