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

C30H33F3O3 — CID 139867658

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)-3,5-difluorobenzoate

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (PubChem CID 139867658) has the molecular formula C30H33F3O3 and a molecular weight of 498.59 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)-3,5-difluorobenzoate.

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)-3,5-difluorobenzoate
• PubChem CID: 139867658
• Molecular Formula: C30H33F3O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• 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)-3,5-difluorobenzoate
• SMILES: C=CCCC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(OCC=C)c(F)c4)cc3F)CCC2C1
• InChI: InChI=1S/C30H33F3O3/c1-3-5-6-19-7-8-21-15-22(10-9-20(21)14-19)29-26(32)16-23(17-27(29)33)30(34)36-24-11-12-28(25(31)18-24)35-13-4-2/h3-4,11-12,16-22H,1-2,5-10,13-15H2
• InChIKey: BIOVXWFWKUAWKP-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	8.15
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)-3,5-difluorobenzoate?

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)-3,5-difluorobenzoate (CID 139867658) 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)-3,5-difluorobenzoate.

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)-3,5-difluorobenzoate?

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)-3,5-difluorobenzoate is C=CCCC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(OCC=C)c(F)c4)cc3F)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)-3,5-difluorobenzoate?

The InChIKey is BIOVXWFWKUAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O3/c1-3-5-6-19-7-8-21-15-22(10-9-20(21)14-19)29-26(32)16-23(17-27(29)33)30(34)36-24-11-12-28(25(31)18-24)35-13-4-2/h3-4,11-12,16-22H,1-2,5-10,13-15H2.

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)-3,5-difluorobenzoate?

(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate has a molecular weight of 498.59 g/mol, XLogP of 8.15, 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)-3,5-difluorobenzoate is sourced from PubChem (CID 139867658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).