(3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

C31H42F2O3 — CID 139866638

About (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

(3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139866638) has the molecular formula C31H42F2O3 and a molecular weight of 500.67 g/mol. Its IUPAC name is (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139866638
• Molecular Formula: C31H42F2O3
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.31
• IUPAC Name: (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C=CCOc1c(F)cc(OC(=O)C2CCC(C3CCC4CC(CC/C=C/C)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C31H42F2O3/c1-3-5-6-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)31(34)36-27-19-28(32)30(29(33)20-27)35-16-4-2/h3-5,19-26H,2,6-18H2,1H3/b5-3+
• InChIKey: RIVQORGPJKMHES-HWKANZROSA-N
• XLogP: 8.43
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	8.43
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 (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139866638) is (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

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

The canonical SMILES for (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C=CCOc1c(F)cc(OC(=O)C2CCC(C3CCC4CC(CC/C=C/C)CCC4C3)CC2)cc1F.

What is the InChIKey of (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The InChIKey is RIVQORGPJKMHES-HWKANZROSA-N. The full InChI is InChI=1S/C31H42F2O3/c1-3-5-6-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)31(34)36-27-19-28(32)30(29(33)20-27)35-16-4-2/h3-5,19-26H,2,6-18H2,1H3/b5-3+.

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

(3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 500.67 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139866638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).