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

C30H29ClF4O2 — CID 21133248

IUPAC7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one
SMILESCC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1(Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29ClF4O2/c1-17(2)23-14-20-15-28(12-3-13-28)16-24(36)25(20)26(18-6-10-22(32)11-7-18)29(23,31)27(37)19-4-8-21(9-5-19)30(33,34)35/h4-11,14,17,20,25-26H,3,12-13,15-16H2,1-2H3
InChIKeyRKVYVOWEGWJHGA-UHFFFAOYSA-N
MW533.01 g/mol
LogP8.15
Rot. Bonds4

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

7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one (PubChem CID 21133248) has the molecular formula C30H29ClF4O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one
PubChem CID21133248
Molecular FormulaC30H29ClF4O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one
SMILESCC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1(Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29ClF4O2/c1-17(2)23-14-20-15-28(12-3-13-28)16-24(36)25(20)26(18-6-10-22(32)11-7-18)29(23,31)27(37)19-4-8-21(9-5-19)30(33,34)35/h4-11,14,17,20,25-26H,3,12-13,15-16H2,1-2H3
InChIKeyRKVYVOWEGWJHGA-UHFFFAOYSA-N
XLogP8.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59988670
4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988645
[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58003001
4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[6,8-dihydroquinoline-7,1'-cyclobutane]-5-one
CID 59988655
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one
CID 91799137
(1-aminocyclopropyl)-[4-(trifluoromethyl)phenyl]methanone
CID 116576679
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one?
The IUPAC name of 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one (CID 21133248) is 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one.
What is the SMILES notation for 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one?
The canonical SMILES for 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one is CC(C)C1=CC2CC3(CCC3)CC(=O)C2C(c2ccc(F)cc2)C1(Cl)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one?
The InChIKey is RKVYVOWEGWJHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4O2/c1-17(2)23-14-20-15-28(12-3-13-28)16-24(36)25(20)26(18-6-10-22(32)11-7-18)29(23,31)27(37)19-4-8-21(9-5-19)30(33,34)35/h4-11,14,17,20,25-26H,3,12-13,15-16H2,1-2H3.
What are the key properties of 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one?
7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one has a molecular weight of 533.01 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one is sourced from PubChem (CID 21133248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).