[4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C27H26F6O3 — CID 139870303

About [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

[4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139870303) has the molecular formula C27H26F6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139870303
• Molecular Formula: C27H26F6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C/C=C/C1CCC2CC(c3c(F)cc(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)cc3F)CCC2C1
• InChI: InChI=1S/C27H26F6O3/c1-2-3-14-4-5-16-9-17(7-6-15(16)8-14)24-20(28)10-18(11-21(24)29)26(34)35-19-12-22(30)25(23(31)13-19)36-27(32)33/h2-3,10-17,27H,4-9H2,1H3/b3-2+
• InChIKey: CYYOGUYVLHGGCI-NSCUHMNNSA-N
• XLogP: 7.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139870303) is [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

What is the SMILES notation for [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/C1CCC2CC(c3c(F)cc(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)cc3F)CCC2C1.

What is the InChIKey of [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The InChIKey is CYYOGUYVLHGGCI-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H26F6O3/c1-2-3-14-4-5-16-9-17(7-6-15(16)8-14)24-20(28)10-18(11-21(24)29)26(34)35-19-12-22(30)25(23(31)13-19)36-27(32)33/h2-3,10-17,27H,4-9H2,1H3/b3-2+.

What are the key properties of [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

[4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 512.49 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)-3,5-difluorophenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139870303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).