2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H27ClF2O — CID 139866799

About 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866799) has the molecular formula C26H27ClF2O and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866799
• Molecular Formula: C26H27ClF2O
• Molecular Weight: 428.95 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(Cl)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C26H27ClF2O/c1-2-30-23-11-8-18-13-19(6-7-20(18)14-23)21-15-25(28)24(26(29)16-21)12-5-17-3-9-22(27)10-4-17/h3-4,9-10,15-16,18-20,23H,2,6-8,11,13-14H2,1H3
• InChIKey: MFLUDKDLDQSIJA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.95
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866799) is 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(Cl)cc4)c(F)c3)CCC2C1.

What is the InChIKey of 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is MFLUDKDLDQSIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2O/c1-2-30-23-11-8-18-13-19(6-7-20(18)14-23)21-15-25(28)24(26(29)16-21)12-5-17-3-9-22(27)10-4-17/h3-4,9-10,15-16,18-20,23H,2,6-8,11,13-14H2,1H3.

What are the key properties of 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 428.95 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).