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

C30H41FO3 — CID 139869771

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

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139869771) has the molecular formula C30H41FO3 and a molecular weight of 468.65 g/mol. Its IUPAC name is (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-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-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139869771
• Molecular Formula: C30H41FO3
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.30
• IUPAC Name: (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: C=CCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(OCC=C)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C30H41FO3/c1-3-5-6-21-7-8-26-19-25(14-13-24(26)18-21)22-9-11-23(12-10-22)30(32)34-27-15-16-29(28(31)20-27)33-17-4-2/h3-4,15-16,20-26H,1-2,5-14,17-19H2
• InChIKey: POZHFNPTLKVBDX-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	7.90
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-prop-2-enoxyphenyl) 4-(6-but-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-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139869771) is (3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-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-prop-2-enoxyphenyl) 4-(6-but-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-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is C=CCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(OCC=C)c(F)c4)CC3)CCC2C1.

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

The InChIKey is POZHFNPTLKVBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FO3/c1-3-5-6-21-7-8-26-19-25(14-13-24(26)18-21)22-9-11-23(12-10-22)30(32)34-27-15-16-29(28(31)20-27)33-17-4-2/h3-4,15-16,20-26H,1-2,5-14,17-19H2.

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

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 468.65 g/mol, XLogP of 7.90, 9 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-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139869771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).