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

C49H57F2LiO5 — CID 163809023

IUPAClithium;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
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.[Li+].[OH-]
InChIInChI=1S/C25H29FO2.C24H27FO2.Li.H2O/c1-15-14-19-21(25(5,6)13-12-24(19,3)4)22(26)20(15)16(2)17-8-10-18(11-9-17)23(27)28-7;1-14-13-18-20(24(5,6)12-11-23(18,3)4)21(25)19(14)15(2)16-7-9-17(10-8-16)22(26)27;;/h8-11,14H,2,12-13H2,1,3-7H3;7-10,13H,2,11-12H2,1,3-6H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyNLQAUNRGQDVWTP-UHFFFAOYSA-M
MW770.93 g/mol
LogP9.40
Rot. Bonds6

About 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

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 (PubChem CID 163809023) has the molecular formula C49H57F2LiO5 and a molecular weight of 770.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID163809023
Molecular FormulaC49H57F2LiO5
Molecular Weight770.93 g/mol
Exact Mass770.43
IUPAC Namelithium;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
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.[Li+].[OH-]
InChIInChI=1S/C25H29FO2.C24H27FO2.Li.H2O/c1-15-14-19-21(25(5,6)13-12-24(19,3)4)22(26)20(15)16(2)17-8-10-18(11-9-17)23(27)28-7;1-14-13-18-20(24(5,6)12-11-23(18,3)4)21(25)19(14)15(2)16-7-9-17(10-8-16)22(26)27;;/h8-11,14H,2,12-13H2,1,3-7H3;7-10,13H,2,11-12H2,1,3-6H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyNLQAUNRGQDVWTP-UHFFFAOYSA-M
XLogP9.40
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

5-fluoro-1,1,4,4,7-pentamethyl-6-(1-phenylethenyl)-2,3-dihydronaphthalene
CID 162484414
4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
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
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 143004648
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
CID 147460605
CID 147460605
4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid
CID 153339431
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ccc(C(=O)O)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1c(C)cc2c(c1F)C(C)(C)CCC2(C)C.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is NLQAUNRGQDVWTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29FO2.C24H27FO2.Li.H2O/c1-15-14-19-21(25(5,6)13-12-24(19,3)4)22(26)20(15)16(2)17-8-10-18(11-9-17)23(27)28-7;1-14-13-18-20(24(5,6)12-11-23(18,3)4)21(25)19(14)15(2)16-7-9-17(10-8-16)22(26)27;;/h8-11,14H,2,12-13H2,1,3-7H3;7-10,13H,2,11-12H2,1,3-6H3,(H,26,27);;1H2/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 770.93 g/mol, XLogP of 9.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163809023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).