4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C25H28F2O2 — CID 153339441

IUPAC4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C(C)F)cc2c(c1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H28F2O2/c1-14(16-7-9-17(10-8-16)23(28)29)20-18(15(2)26)13-19-21(22(20)27)25(5,6)12-11-24(19,3)4/h7-10,13,15H,1,11-12H2,2-6H3,(H,28,29)
InChIKeyWVSJGSNNZKSLAQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.96
Rot. Bonds4

About 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 153339441) has the molecular formula C25H28F2O2 and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID153339441
Molecular FormulaC25H28F2O2
Molecular Weight398.49 g/mol
Exact Mass398.21
IUPAC Name4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C(C)F)cc2c(c1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H28F2O2/c1-14(16-7-9-17(10-8-16)23(28)29)20-18(15(2)26)13-19-21(22(20)27)25(5,6)12-11-24(19,3)4/h7-10,13,15H,1,11-12H2,2-6H3,(H,28,29)
InChIKeyWVSJGSNNZKSLAQ-UHFFFAOYSA-N
XLogP6.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]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
lithium;4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;methyl 4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;hydroxide
CID 163809023
5-fluoro-1,1,4,4,7-pentamethyl-6-(1-phenylethenyl)-2,3-dihydronaphthalene
CID 162484414
CID 153339440
CID 153339440
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 143004648
4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid
CID 163526845
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
CID 147460605
CID 147460605
4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
CID 22361818
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
4-[propan-2-yl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10338873

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 153339441) is 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1c(C(C)F)cc2c(c1F)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is WVSJGSNNZKSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O2/c1-14(16-7-9-17(10-8-16)23(28)29)20-18(15(2)26)13-19-21(22(20)27)25(5,6)12-11-24(19,3)4/h7-10,13,15H,1,11-12H2,2-6H3,(H,28,29).
What are the key properties of 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 398.49 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 153339441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).