methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate

C17H14N2O4 — CID 110771867

IUPACmethyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc3ncoc3c2)cc1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-3-5-13(6-4-12)19-16(20)9-11-2-7-14-15(8-11)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyNXOQDTPRHQNVTH-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate

methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate (PubChem CID 110771867) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate
PubChem CID110771867
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc3ncoc3c2)cc1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-3-5-13(6-4-12)19-16(20)9-11-2-7-14-15(8-11)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyNXOQDTPRHQNVTH-UHFFFAOYSA-N
XLogP2.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-6-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 110771869
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
2-(1,3-benzoxazol-6-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 110771854
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
CID 110728836
4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]-N-tert-butylpyridine-2-carboxamide
CID 139348119
methyl 4-[[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetyl]amino]benzoate
CID 110774208
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110796038
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate (CID 110771867) is methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2ccc3ncoc3c2)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate?
The InChIKey is NXOQDTPRHQNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-17(21)12-3-5-13(6-4-12)19-16(20)9-11-2-7-14-15(8-11)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate?
methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate is sourced from PubChem (CID 110771867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).