[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C29H33FO3 — CID 139868440

About [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139868440) has the molecular formula C29H33FO3 and a molecular weight of 448.58 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139868440
• Molecular Formula: C29H33FO3
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.24
• IUPAC Name: [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC/C=C/C)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C29H33FO3/c1-3-5-16-32-28-15-14-26(19-27(28)30)33-29(31)22-10-8-21(9-11-22)24-13-12-23-17-20(4-2)6-7-25(23)18-24/h3-5,8-11,14-15,19-20,23-25H,2,6-7,12-13,16-18H2,1H3/b5-3+
• InChIKey: QAMDNKSUAKIMIV-HWKANZROSA-N
• XLogP: 7.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	7.49
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 [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139868440) is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

What is the SMILES notation for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The canonical SMILES for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC/C=C/C)c(F)c4)cc3)CCC2C1.

What is the InChIKey of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The InChIKey is QAMDNKSUAKIMIV-HWKANZROSA-N. The full InChI is InChI=1S/C29H33FO3/c1-3-5-16-32-28-15-14-26(19-27(28)30)33-29(31)22-10-8-21(9-11-22)24-13-12-23-17-20(4-2)6-7-25(23)18-24/h3-5,8-11,14-15,19-20,23-25H,2,6-7,12-13,16-18H2,1H3/b5-3+.

What are the key properties of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 448.58 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139868440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).