(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C31H45FO3 — CID 139868375

About (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139868375) has the molecular formula C31H45FO3 and a molecular weight of 484.70 g/mol. Its IUPAC name is (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139868375
• Molecular Formula: C31H45FO3
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.34
• IUPAC Name: (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: C=CCOc1ccc(OC(=O)C2CCC(C3CCC4CC(CCCCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C31H45FO3/c1-3-5-6-7-22-8-9-27-20-26(15-14-25(27)19-22)23-10-12-24(13-11-23)31(33)35-28-16-17-30(29(32)21-28)34-18-4-2/h4,16-17,21-27H,2-3,5-15,18-20H2,1H3
• InChIKey: DHVJCXUZYJYYHJ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.70
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139868375) is (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-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-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCC(C3CCC4CC(CCCCC)CCC4C3)CC2)cc1F.

What is the InChIKey of (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is DHVJCXUZYJYYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO3/c1-3-5-6-7-22-8-9-27-20-26(15-14-25(27)19-22)23-10-12-24(13-11-23)31(33)35-28-16-17-30(29(32)21-28)34-18-4-2/h4,16-17,21-27H,2-3,5-15,18-20H2,1H3.

What are the key properties of (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 484.70 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139868375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).