4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid

C21H18N2O4 — CID 174889246

IUPAC4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(Cc2ccccn2)Cc2ccccn2)c(C(=O)O)c1
InChIInChI=1S/C21H18N2O4/c24-20(25)14-7-8-18(19(13-14)21(26)27)15(11-16-5-1-3-9-22-16)12-17-6-2-4-10-23-17/h1-10,13,15H,11-12H2,(H,24,25)(H,26,27)
InChIKeyYRIHBGCEFHXZDY-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.44
Rot. Bonds7

About 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid

4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 174889246) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID174889246
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(Cc2ccccn2)Cc2ccccn2)c(C(=O)O)c1
InChIInChI=1S/C21H18N2O4/c24-20(25)14-7-8-18(19(13-14)21(26)27)15(11-16-5-1-3-9-22-16)12-17-6-2-4-10-23-17/h1-10,13,15H,11-12H2,(H,24,25)(H,26,27)
InChIKeyYRIHBGCEFHXZDY-UHFFFAOYSA-N
XLogP3.44
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid
CID 171792148
benzoic acid;pyridin-2-ylmethanamine
CID 174853038
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 79186723

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid (CID 174889246) is 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(Cc2ccccn2)Cc2ccccn2)c(C(=O)O)c1.
What is the InChIKey of 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YRIHBGCEFHXZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(25)14-7-8-18(19(13-14)21(26)27)15(11-16-5-1-3-9-22-16)12-17-6-2-4-10-23-17/h1-10,13,15H,11-12H2,(H,24,25)(H,26,27).
What are the key properties of 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid?
4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174889246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).