4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid

C24H29FO2 — CID 153339431

IUPAC4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C(C)(C)C)c(C(C)(C)C)c1F
InChIInChI=1S/C24H29FO2/c1-14-13-18(23(3,4)5)20(24(6,7)8)21(25)19(14)15(2)16-9-11-17(12-10-16)22(26)27/h9-13H,2H2,1,3-8H3,(H,26,27)
InChIKeyNKRHJGXDZJJETH-UHFFFAOYSA-N
MW368.49 g/mol
LogP6.49
Rot. Bonds3

About 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid

4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid (PubChem CID 153339431) has the molecular formula C24H29FO2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid
PubChem CID153339431
Molecular FormulaC24H29FO2
Molecular Weight368.49 g/mol
Exact Mass368.22
IUPAC Name4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C(C)(C)C)c(C(C)(C)C)c1F
InChIInChI=1S/C24H29FO2/c1-14-13-18(23(3,4)5)20(24(6,7)8)21(25)19(14)15(2)16-9-11-17(12-10-16)22(26)27/h9-13H,2H2,1,3-8H3,(H,26,27)
InChIKeyNKRHJGXDZJJETH-UHFFFAOYSA-N
XLogP6.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol
CID 174980264
6-tert-butyl-2,3,4-trimethylbenzoic acid
CID 59060884
CID 147460605
CID 147460605
oxophosphane;terephthalic acid
CID 175391404
ethene;terephthalic acid
CID 18755810
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469
4-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882157
4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid (CID 153339431) is 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C(C)(C)C)c(C(C)(C)C)c1F.
What is the InChIKey of 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid?
The InChIKey is NKRHJGXDZJJETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO2/c1-14-13-18(23(3,4)5)20(24(6,7)8)21(25)19(14)15(2)16-9-11-17(12-10-16)22(26)27/h9-13H,2H2,1,3-8H3,(H,26,27).
What are the key properties of 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid?
4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid has a molecular weight of 368.49 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-ditert-butyl-2-fluoro-6-methylphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 153339431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).