2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid

C22H14N2O5 — CID 135515492

IUPAC2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCc1cccc(O)c1-c1nc2c(-c3nc4c(C(=O)O)cccc4o3)cccc2o1
InChIInChI=1S/C22H14N2O5/c1-11-5-2-8-14(25)17(11)21-24-18-12(6-3-9-15(18)29-21)20-23-19-13(22(26)27)7-4-10-16(19)28-20/h2-10,25H,1H3,(H,26,27)
InChIKeyOKZZJMABRRSZAW-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.02
Rot. Bonds3

About 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid

2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 135515492) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID135515492
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCc1cccc(O)c1-c1nc2c(-c3nc4c(C(=O)O)cccc4o3)cccc2o1
InChIInChI=1S/C22H14N2O5/c1-11-5-2-8-14(25)17(11)21-24-18-12(6-3-9-15(18)29-21)20-23-19-13(22(26)27)7-4-10-16(19)28-20/h2-10,25H,1H3,(H,26,27)
InChIKeyOKZZJMABRRSZAW-UHFFFAOYSA-N
XLogP5.02
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 127748
4-Benzoxazolecarboxylic acid, 2-(2-hydroxyphenyl)-, methyl ester
CID 135410270
Caboxamycin
CID 135957253
2-(2-Benzamidophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 25158917
2-[3-Hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 25158922
2-(1-Hydroxy-naphthalen-2-yl)benzoxazole-4-carboxylic acid methyl ester
CID 136224199
Methyl 2-(1-hydroxy-7-phenylmethoxynaphthalen-2-yl)-1,3-benzoxazole-4-carboxylate
CID 136240280
Nataxazole
CID 135419370
Demethyl UK-1
CID 135464246
Benzoxazole, 2,2'-o-phenylenebis-
CID 17122
2-[3-Hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 25158399
2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 25158919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid (CID 135515492) is 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid is Cc1cccc(O)c1-c1nc2c(-c3nc4c(C(=O)O)cccc4o3)cccc2o1.
What is the InChIKey of 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is OKZZJMABRRSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c1-11-5-2-8-14(25)17(11)21-24-18-12(6-3-9-15(18)29-21)20-23-19-13(22(26)27)7-4-10-16(19)28-20/h2-10,25H,1H3,(H,26,27).
What are the key properties of 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid?
2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 135515492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).