6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid

C20H25NO3 — CID 167687017

IUPAC6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)COc1ccc(Cc2ccc(C(=O)O)cn2)cc1C(C)C
InChIInChI=1S/C20H25NO3/c1-13(2)12-24-19-8-5-15(10-18(19)14(3)4)9-17-7-6-16(11-21-17)20(22)23/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,22,23)
InChIKeyBASWXMDPYKTKOY-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.53
Rot. Bonds7

About 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid

6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 167687017) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid
PubChem CID167687017
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)COc1ccc(Cc2ccc(C(=O)O)cn2)cc1C(C)C
InChIInChI=1S/C20H25NO3/c1-13(2)12-24-19-8-5-15(10-18(19)14(3)4)9-17-7-6-16(11-21-17)20(22)23/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,22,23)
InChIKeyBASWXMDPYKTKOY-UHFFFAOYSA-N
XLogP4.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-2-one
CID 83934635
6-(3-propan-2-yl-4-propoxyanilino)pyridine-3-carboxylic acid
CID 25006095
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
CID 161401140
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685
6-methoxycarbonyl-5-(2-methylpropoxy)pyridine-3-carboxylic acid
CID 19960366
6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid
CID 69340071
3-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanoic acid
CID 83958259
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
6-[[(4-methoxy-3-methylphenyl)methylamino]methyl]pyridine-3-carboxylic acid
CID 166258581

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid (CID 167687017) is 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid is CC(C)COc1ccc(Cc2ccc(C(=O)O)cn2)cc1C(C)C.
What is the InChIKey of 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is BASWXMDPYKTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(2)12-24-19-8-5-15(10-18(19)14(3)4)9-17-7-6-16(11-21-17)20(22)23/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,22,23).
What are the key properties of 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid?
6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167687017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).