(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C27H37FO3 — CID 139869137

About (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869137) has the molecular formula C27H37FO3 and a molecular weight of 428.59 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869137
• Molecular Formula: C27H37FO3
• Molecular Weight: 428.59 g/mol
• Exact Mass: 428.27
• IUPAC Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)c(F)c1
• InChI: InChI=1S/C27H37FO3/c1-3-15-30-22-12-14-26(25(28)17-22)31-27(29)24-6-4-5-21-16-20(11-13-23(21)24)19-9-7-18(2)8-10-19/h3,12,14,17-21,23-24H,1,4-11,13,15-16H2,2H3
• InChIKey: MGLWMPPMZHALPX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.59
LogP ≤ 5	6.95
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 (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869137) is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)c(F)c1.

What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is MGLWMPPMZHALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO3/c1-3-15-30-22-12-14-26(25(28)17-22)31-27(29)24-6-4-5-21-16-20(11-13-23(21)24)19-9-7-18(2)8-10-19/h3,12,14,17-21,23-24H,1,4-11,13,15-16H2,2H3.

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

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 428.59 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).