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

C23H16N2O5 — CID 135419370

IUPACmethyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4oc(-c5c(C)cccc5O)nc34)nc12
InChIInChI=1S/C23H16N2O5/c1-12-6-3-9-15(26)18(12)22-25-19-13(7-4-10-16(19)30-22)21-24-20-14(23(27)28-2)8-5-11-17(20)29-21/h3-11,26H,1-2H3
InChIKeySFONMRKWCPHKLA-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.10
Rot. Bonds3

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

methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 135419370) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID135419370
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4oc(-c5c(C)cccc5O)nc34)nc12
InChIInChI=1S/C23H16N2O5/c1-12-6-3-9-15(26)18(12)22-25-19-13(7-4-10-16(19)30-22)21-24-20-14(23(27)28-2)8-5-11-17(20)29-21/h3-11,26H,1-2H3
InChIKeySFONMRKWCPHKLA-UHFFFAOYSA-N
XLogP5.10
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
Demethyl UK-1
CID 135464246
Aji9561
CID 135515492
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 methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate (CID 135419370) is methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(-c3cccc4oc(-c5c(C)cccc5O)nc34)nc12.
What is the InChIKey of methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is SFONMRKWCPHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-12-6-3-9-15(26)18(12)22-25-19-13(7-4-10-16(19)30-22)21-24-20-14(23(27)28-2)8-5-11-17(20)29-21/h3-11,26H,1-2H3.
What are the key properties of methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-hydroxy-6-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 135419370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).