3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

C23H22N2O4 — CID 91810751

IUPAC3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C23H22N2O4/c1-13-7-9-18(23(28)29)15(3)20(13)25-22(27)21-14(2)8-10-19(24-21)17-6-4-5-16(11-17)12-26/h4-11,26H,12H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyWRBLOVAXQYYLFM-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.12
Rot. Bonds5

About 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 91810751) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
PubChem CID91810751
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C23H22N2O4/c1-13-7-9-18(23(28)29)15(3)20(13)25-22(27)21-14(2)8-10-19(24-21)17-6-4-5-16(11-17)12-26/h4-11,26H,12H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyWRBLOVAXQYYLFM-UHFFFAOYSA-N
XLogP4.12
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (CID 91810751) is 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is WRBLOVAXQYYLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-13-7-9-18(23(28)29)15(3)20(13)25-22(27)21-14(2)8-10-19(24-21)17-6-4-5-16(11-17)12-26/h4-11,26H,12H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 91810751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).