3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid

C18H20O2 — CID 116927130

IUPAC3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
SMILESCc1cc(C)c(C)c(Cc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20O2/c1-11-8-12(2)14(4)17(13(11)3)10-15-6-5-7-16(9-15)18(19)20/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyFQVCIDPBVRRWNI-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.21
Rot. Bonds3

About 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid

3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid (PubChem CID 116927130) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
PubChem CID116927130
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
SMILESCc1cc(C)c(C)c(Cc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H20O2/c1-11-8-12(2)14(4)17(13(11)3)10-15-6-5-7-16(9-15)18(19)20/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyFQVCIDPBVRRWNI-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethylbenzoic acid;propane
CID 177324794
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2,2-dibenzyl-1-phenyl-3-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 590126
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
CID 140551756
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
CID 174477949
3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
CID 116927115
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid?
The IUPAC name of 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid (CID 116927130) is 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid is Cc1cc(C)c(C)c(Cc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid?
The InChIKey is FQVCIDPBVRRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-11-8-12(2)14(4)17(13(11)3)10-15-6-5-7-16(9-15)18(19)20/h5-9H,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid?
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid is sourced from PubChem (CID 116927130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).