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

C27H30F2O2 — CID 139867912

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

(3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139867912) has the molecular formula C27H30F2O2 and a molecular weight of 424.53 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139867912
• Molecular Formula: C27H30F2O2
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.22
• IUPAC Name: (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C/C=C/C1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C27H30F2O2/c1-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)27(30)31-24-15-25(28)17(2)26(29)16-24/h3-4,7-10,15-16,18,21-23H,5-6,11-14H2,1-2H3/b4-3+
• InChIKey: GHVKVSVJUVYTBT-ONEGZZNKSA-N
• XLogP: 7.37
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139867912) is (3,5-difluoro-4-methylphenyl) 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 (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for (3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/C1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C)c(F)c4)cc3)CCC2C1.

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

The InChIKey is GHVKVSVJUVYTBT-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H30F2O2/c1-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)27(30)31-24-15-25(28)17(2)26(29)16-24/h3-4,7-10,15-16,18,21-23H,5-6,11-14H2,1-2H3/b4-3+.

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

(3,5-difluoro-4-methylphenyl) 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 424.53 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluoro-4-methylphenyl) 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 139867912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).