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

C29H41FO3 — CID 139867092

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

(3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139867092) has the molecular formula C29H41FO3 and a molecular weight of 456.64 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 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-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139867092
• Molecular Formula: C29H41FO3
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.30
• IUPAC Name: (3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C/C=C/CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(OC)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C29H41FO3/c1-3-4-5-6-20-7-8-25-18-24(14-13-23(25)17-20)21-9-11-22(12-10-21)29(31)33-26-15-16-28(32-2)27(30)19-26/h3-4,15-16,19-25H,5-14,17-18H2,1-2H3/b4-3+
• InChIKey: LYHJGFDABGAEJI-ONEGZZNKSA-N
• XLogP: 7.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	7.74
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-fluoro-4-methoxyphenyl) 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-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139867092) is (3-fluoro-4-methoxyphenyl) 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-fluoro-4-methoxyphenyl) 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-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(OC)c(F)c4)CC3)CCC2C1.

What is the InChIKey of (3-fluoro-4-methoxyphenyl) 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 LYHJGFDABGAEJI-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H41FO3/c1-3-4-5-6-20-7-8-25-18-24(14-13-23(25)17-20)21-9-11-22(12-10-21)29(31)33-26-15-16-28(32-2)27(30)19-26/h3-4,15-16,19-25H,5-14,17-18H2,1-2H3/b4-3+.

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

(3-fluoro-4-methoxyphenyl) 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 456.64 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methoxyphenyl) 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 139867092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).