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

C34H50F2O2 — CID 77440385

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 77440385) has the molecular formula C34H50F2O2 and a molecular weight of 528.77 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 77440385
• Molecular Formula: C34H50F2O2
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CC=CC1CCC(C2CCC(C3CCC4CC(COc5ccc(OCC)c(F)c5F)CCC4C3)CC2)CC1
• InChI: InChI=1S/C34H50F2O2/c1-3-5-23-6-9-25(10-7-23)26-12-14-27(15-13-26)29-17-16-28-20-24(8-11-30(28)21-29)22-38-32-19-18-31(37-4-2)33(35)34(32)36/h3,5,18-19,23-30H,4,6-17,20-22H2,1-2H3
• InChIKey: MRLPFOPVJJCMDW-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 77440385) is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC=CC1CCC(C2CCC(C3CCC4CC(COc5ccc(OCC)c(F)c5F)CCC4C3)CC2)CC1.

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

The InChIKey is MRLPFOPVJJCMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F2O2/c1-3-5-23-6-9-25(10-7-23)26-12-14-27(15-13-26)29-17-16-28-20-24(8-11-30(28)21-29)22-38-32-19-18-31(37-4-2)33(35)34(32)36/h3,5,18-19,23-30H,4,6-17,20-22H2,1-2H3.

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 528.77 g/mol, XLogP of 9.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 77440385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).