5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid

C21H19NO2 — CID 58415904

IUPAC5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19NO2/c1-14-8-9-18(19(10-14)21(23)24)12-16-11-15(2)20(22-13-16)17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyRGHSSUSHUKVYEP-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.65
Rot. Bonds4

About 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid

5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid (PubChem CID 58415904) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
PubChem CID58415904
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19NO2/c1-14-8-9-18(19(10-14)21(23)24)12-16-11-15(2)20(22-13-16)17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyRGHSSUSHUKVYEP-UHFFFAOYSA-N
XLogP4.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415881
2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415896
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
CID 58415794
2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
(5-methyl-6-phenyl-3-pyridinyl)carbamic acid
CID 174191032
2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415864
5-methyl-2-(quinolin-2-ylmethyl)benzoic acid
CID 81111502
2-[(5-fluoro-6-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 25186450

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid?
The IUPAC name of 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid (CID 58415904) is 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid is Cc1ccc(Cc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid?
The InChIKey is RGHSSUSHUKVYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-14-8-9-18(19(10-14)21(23)24)12-16-11-15(2)20(22-13-16)17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,23,24).
What are the key properties of 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid?
5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 58415904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).