(2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C29H32F2O3 — CID 139867909

About (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

(2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139867909) has the molecular formula C29H32F2O3 and a molecular weight of 466.57 g/mol. Its IUPAC name is (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139867909
• Molecular Formula: C29H32F2O3
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.23
• IUPAC Name: (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2)c(F)c1F
• InChI: InChI=1S/C29H32F2O3/c1-3-5-19-6-7-24-18-23(13-12-22(24)17-19)20-8-10-21(11-9-20)29(32)34-26-15-14-25(33-16-4-2)27(30)28(26)31/h3-5,8-11,14-15,19,22-24H,2,6-7,12-13,16-18H2,1H3/b5-3+
• InChIKey: CGWNOKFZWWLYMS-HWKANZROSA-N
• XLogP: 7.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	7.62
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 (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139867909) is (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

What is the SMILES notation for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2)c(F)c1F.

What is the InChIKey of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The InChIKey is CGWNOKFZWWLYMS-HWKANZROSA-N. The full InChI is InChI=1S/C29H32F2O3/c1-3-5-19-6-7-24-18-23(13-12-22(24)17-19)20-8-10-21(11-9-20)29(32)34-26-15-14-25(33-16-4-2)27(30)28(26)31/h3-5,8-11,14-15,19,22-24H,2,6-7,12-13,16-18H2,1H3/b5-3+.

What are the key properties of (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

(2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 466.57 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139867909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).