8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one

C30H30F4O2 — CID 21133254

IUPAC8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one
SMILESCC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H30F4O2/c1-17(2)23-14-20-15-29(12-3-13-29)16-24(35)25(20)26(18-6-10-22(31)11-7-18)27(23)28(36)19-4-8-21(9-5-19)30(32,33)34/h4-11,14,17,20,25-27H,3,12-13,15-16H2,1-2H3
InChIKeyKLAFYCZLDUMRDM-UHFFFAOYSA-N
MW498.56 g/mol
LogP7.79
Rot. Bonds4

About 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one

8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one (PubChem CID 21133254) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one
PubChem CID21133254
Molecular FormulaC30H30F4O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one
SMILESCC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H30F4O2/c1-17(2)23-14-20-15-29(12-3-13-29)16-24(35)25(20)26(18-6-10-22(31)11-7-18)27(23)28(36)19-4-8-21(9-5-19)30(32,33)34/h4-11,14,17,20,25-27H,3,12-13,15-16H2,1-2H3
InChIKeyKLAFYCZLDUMRDM-UHFFFAOYSA-N
XLogP7.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one?
The IUPAC name of 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one (CID 21133254) is 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one.
What is the SMILES notation for 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one?
The canonical SMILES for 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one is CC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one?
The InChIKey is KLAFYCZLDUMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-17(2)23-14-20-15-29(12-3-13-29)16-24(35)25(20)26(18-6-10-22(31)11-7-18)27(23)28(36)19-4-8-21(9-5-19)30(32,33)34/h4-11,14,17,20,25-27H,3,12-13,15-16H2,1-2H3.
What are the key properties of 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one?
8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one has a molecular weight of 498.56 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[2,4,4a,7,8,8a-hexahydronaphthalene-3,1'-cyclobutane]-1-one is sourced from PubChem (CID 21133254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).