methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate

C18H15ClN2O5 — CID 9138841

IUPACmethyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H15ClN2O5/c1-25-17(23)11-2-5-13(6-3-11)20-16(22)8-9-21-14-7-4-12(19)10-15(14)26-18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)
InChIKeyKNBCETVOWVSGOR-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate

methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (PubChem CID 9138841) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
PubChem CID9138841
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Namemethyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H15ClN2O5/c1-25-17(23)11-2-5-13(6-3-11)20-16(22)8-9-21-14-7-4-12(19)10-15(14)26-18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)
InChIKeyKNBCETVOWVSGOR-UHFFFAOYSA-N
XLogP3.06
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate with MolForge

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411
ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9228382
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 17308490
N-(4-acetylphenyl)-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986207
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylpropanamide
CID 18146539
methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
CID 20927598
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 18151405
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (CID 9138841) is methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1.
What is the InChIKey of methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The InChIKey is KNBCETVOWVSGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-25-17(23)11-2-5-13(6-3-11)20-16(22)8-9-21-14-7-4-12(19)10-15(14)26-18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22).
What are the key properties of methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate has a molecular weight of 374.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 9138841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).