4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid

C23H22F2O3 — CID 162484418

IUPAC4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
SMILESCC1(C)CCC2(CC2)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(C(F)F)cc21
InChIInChI=1S/C23H22F2O3/c1-22(2)7-8-23(9-10-23)18-11-15(16(20(24)25)12-17(18)22)19(26)13-3-5-14(6-4-13)21(27)28/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,28)
InChIKeyLZGWNSKMHZISSW-UHFFFAOYSA-N
MW384.42 g/mol
LogP5.66
Rot. Bonds4

About 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid

4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid (PubChem CID 162484418) has the molecular formula C23H22F2O3 and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
PubChem CID162484418
Molecular FormulaC23H22F2O3
Molecular Weight384.42 g/mol
Exact Mass384.15
IUPAC Name4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
SMILESCC1(C)CCC2(CC2)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(C(F)F)cc21
InChIInChI=1S/C23H22F2O3/c1-22(2)7-8-23(9-10-23)18-11-15(16(20(24)25)12-17(18)22)19(26)13-3-5-14(6-4-13)21(27)28/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,28)
InChIKeyLZGWNSKMHZISSW-UHFFFAOYSA-N
XLogP5.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid with MolForge

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Related Compounds

4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004634
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
CID 57284286
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
CID 22361818
4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
CID 127024144
4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
CID 18614954
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid (CID 162484418) is 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid is CC1(C)CCC2(CC2)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(C(F)F)cc21.
What is the InChIKey of 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid?
The InChIKey is LZGWNSKMHZISSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O3/c1-22(2)7-8-23(9-10-23)18-11-15(16(20(24)25)12-17(18)22)19(26)13-3-5-14(6-4-13)21(27)28/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid?
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid has a molecular weight of 384.42 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid is sourced from PubChem (CID 162484418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).