4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid

C22H21NO4 — CID 164853817

IUPAC4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)16-5-7-17(8-6-16)27-18-10-15(12-23-13-18)14-4-9-19(21(25)26)20(24)11-14/h4-13,24H,1-3H3,(H,25,26)
InChIKeyQQJSXHPNVRKEIQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.24
Rot. Bonds4

About 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid

4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid (PubChem CID 164853817) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid
PubChem CID164853817
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)16-5-7-17(8-6-16)27-18-10-15(12-23-13-18)14-4-9-19(21(25)26)20(24)11-14/h4-13,24H,1-3H3,(H,25,26)
InChIKeyQQJSXHPNVRKEIQ-UHFFFAOYSA-N
XLogP5.24
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24893964
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44591506
(R)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)-3-isopropoxybiphenyl-4-carboxylic acid
CID 24895783
5-[(E)-2-carboxyethenyl]-3-hydroxy-2-methyl-6-[(3-phenoxyphenyl)methyl]pyridine-4-carboxylic acid
CID 76324527
2-(5-Hydroxy-3-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162664122
5-[4-[4-(3,3-Dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid
CID 164610947
(2R,4aR,5S,8aR)-5-[(E)-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 168289764
US10752596, Example 124
CID 138532420
[2-[(5-Chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate
CID 163391927

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid (CID 164853817) is 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid is CC(C)(C)c1ccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid?
The InChIKey is QQJSXHPNVRKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,3)16-5-7-17(8-6-16)27-18-10-15(12-23-13-18)14-4-9-19(21(25)26)20(24)11-14/h4-13,24H,1-3H3,(H,25,26).
What are the key properties of 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid?
4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid has a molecular weight of 363.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenoxy)-3-pyridinyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 164853817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).