2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid

C22H22N2O4 — CID 24995152

IUPAC2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3onc4ccccc34)cc2)CC1
InChIInChI=1S/C22H22N2O4/c25-20(26)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)23-22(27)21-18-3-1-2-4-19(18)24-28-21/h1-4,9-12,14-15H,5-8,13H2,(H,23,27)(H,25,26)
InChIKeyVQXJUIMROHETQI-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.83
Rot. Bonds5

About 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid

2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid (PubChem CID 24995152) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
PubChem CID24995152
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3onc4ccccc34)cc2)CC1
InChIInChI=1S/C22H22N2O4/c25-20(26)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)23-22(27)21-18-3-1-2-4-19(18)24-28-21/h1-4,9-12,14-15H,5-8,13H2,(H,23,27)(H,25,26)
InChIKeyVQXJUIMROHETQI-UHFFFAOYSA-N
XLogP4.83
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-Dimethylisoxazol-4-yl)-3-hydroxy-3-phenylindolin-2-one
CID 86296101
3-(4-Benzamidophenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168269590
3-[3-(Cyclopropanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
CID 168281150
3-[4-(Cyclopentanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
CID 168285242
3-[4-(2-Methylpropanoylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
CID 168297186
N-(1-naphthyl)-4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxamide
CID 850381
N-(2-naphthyl)-4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxamide
CID 850382
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxamide
CID 850471
N-(2-methylphenyl)-4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxamide
CID 850473
Methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate
CID 850474
2-[3-[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]propanoylamino]benzoic acid
CID 11610260
5-(3,5-Dimethylisoxazol-4-yl)-3-(4-fluorophenyl)-3-hydroxyindolin-2-one
CID 86282448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid (CID 24995152) is 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3onc4ccccc34)cc2)CC1.
What is the InChIKey of 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid?
The InChIKey is VQXJUIMROHETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(26)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)23-22(27)21-18-3-1-2-4-19(18)24-28-21/h1-4,9-12,14-15H,5-8,13H2,(H,23,27)(H,25,26).
What are the key properties of 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 24995152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).