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

C27H28F4O3 — CID 139870145

About [4-(difluoromethoxy)phenyl] 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)phenyl] 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 139870145) has the molecular formula C27H28F4O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 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)phenyl] 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: 139870145
• Molecular Formula: C27H28F4O3
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.20
• IUPAC Name: [4-(difluoromethoxy)phenyl] 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)Oc4ccc(OC(F)F)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C27H28F4O3/c1-2-3-16-4-5-18-13-19(7-6-17(18)12-16)25-23(28)14-20(15-24(25)29)26(32)33-21-8-10-22(11-9-21)34-27(30)31/h2-3,8-11,14-19,27H,4-7,12-13H2,1H3/b3-2+
• InChIKey: PVQCUBNXWFIYLM-NSCUHMNNSA-N
• XLogP: 7.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	7.66
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)phenyl] 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)phenyl] 3,5-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139870145) is [4-(difluoromethoxy)phenyl] 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)phenyl] 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)phenyl] 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)Oc4ccc(OC(F)F)cc4)cc3F)CCC2C1.

What is the InChIKey of [4-(difluoromethoxy)phenyl] 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 PVQCUBNXWFIYLM-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H28F4O3/c1-2-3-16-4-5-18-13-19(7-6-17(18)12-16)25-23(28)14-20(15-24(25)29)26(32)33-21-8-10-22(11-9-21)34-27(30)31/h2-3,8-11,14-19,27H,4-7,12-13H2,1H3/b3-2+.

What are the key properties of [4-(difluoromethoxy)phenyl] 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)phenyl] 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 476.51 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)phenyl] 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 139870145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).