methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate

C22H15N3O4 — CID 122415158

IUPACmethyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5N)nc34)nc12
InChIInChI=1S/C22H15N3O4/c1-27-22(26)14-8-5-11-17-19(14)25-21(29-17)13-7-4-10-16-18(13)24-20(28-16)12-6-2-3-9-15(12)23/h2-11H,23H2,1H3
InChIKeyUIBFNPLXYOVSHK-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.67
Rot. Bonds3

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

methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 122415158) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID122415158
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5N)nc34)nc12
InChIInChI=1S/C22H15N3O4/c1-27-22(26)14-8-5-11-17-19(14)25-21(29-17)13-7-4-10-16-18(13)24-20(28-16)12-6-2-3-9-15(12)23/h2-11H,23H2,1H3
InChIKeyUIBFNPLXYOVSHK-UHFFFAOYSA-N
XLogP4.67
TPSA104.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]aniline
CID 19876178
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
CID 89323984
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
CID 139676402
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate (CID 122415158) is methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5N)nc34)nc12.
What is the InChIKey of methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is UIBFNPLXYOVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-27-22(26)14-8-5-11-17-19(14)25-21(29-17)13-7-4-10-16-18(13)24-20(28-16)12-6-2-3-9-15(12)23/h2-11H,23H2,1H3.
What are the key properties of methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.67, 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-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 122415158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).