2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid

C23H22N2O4 — CID 2814281

IUPAC2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C23H22N2O4/c1-23(2,3)15-8-11-17(12-9-15)29-20-13-10-16(14-24-20)25-21(26)18-6-4-5-7-19(18)22(27)28/h4-14H,1-3H3,(H,25,26)(H,27,28)
InChIKeySJEQMFGKEOUWGF-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.12
Rot. Bonds5

About 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid

2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid (PubChem CID 2814281) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid
PubChem CID2814281
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C23H22N2O4/c1-23(2,3)15-8-11-17(12-9-15)29-20-13-10-16(14-24-20)25-21(26)18-6-4-5-7-19(18)22(27)28/h4-14H,1-3H3,(H,25,26)(H,27,28)
InChIKeySJEQMFGKEOUWGF-UHFFFAOYSA-N
XLogP5.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(4-hydroxyphenyl)methyl]-N-[6-(4-tert-butylphenoxy)-3-pyridinyl]benzamide
CID 15296786
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
N-[6-[4-(methylamino)phenoxy]-3-pyridinyl]-2-(4-phenylphenyl)benzamide
CID 150187824
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-thiophen-2-ylurea
CID 2814277
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
2-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]benzoic acid
CID 60941938
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
4-methyl-N-(6-phenoxy-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 47789215
2-methoxy-N-[6-(3-methylphenoxy)-3-pyridinyl]benzamide
CID 42878441
N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-4-phenoxybenzamide
CID 173468677
2-(ethylamino)-N-(6-methoxy-3-pyridinyl)benzamide
CID 62165993
2-methyl-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]benzamide
CID 12878239

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid (CID 2814281) is 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid is CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is SJEQMFGKEOUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2,3)15-8-11-17(12-9-15)29-20-13-10-16(14-24-20)25-21(26)18-6-4-5-7-19(18)22(27)28/h4-14H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid?
2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2814281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).