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

C19H17ClN2O5 — CID 9228382

IUPACethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H17ClN2O5/c1-2-26-18(24)12-4-3-5-14(10-12)21-17(23)8-9-22-15-7-6-13(20)11-16(15)27-19(22)25/h3-7,10-11H,2,8-9H2,1H3,(H,21,23)
InChIKeyQJDJMKLEDXLGIL-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.45
Rot. Bonds6

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

ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (PubChem CID 9228382) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
PubChem CID9228382
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Nameethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H17ClN2O5/c1-2-26-18(24)12-4-3-5-14(10-12)21-17(23)8-9-22-15-7-6-13(20)11-16(15)27-19(22)25/h3-7,10-11H,2,8-9H2,1H3,(H,21,23)
InChIKeyQJDJMKLEDXLGIL-UHFFFAOYSA-N
XLogP3.45
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841
3-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-N-ethylbenzamide
CID 8986813
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
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
ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17321942
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 17308490
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
ethyl 4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzoate
CID 4805932
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylpropanamide
CID 18146539
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (CID 9228382) is ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1.
What is the InChIKey of ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The InChIKey is QJDJMKLEDXLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-2-26-18(24)12-4-3-5-14(10-12)21-17(23)8-9-22-15-7-6-13(20)11-16(15)27-19(22)25/h3-7,10-11H,2,8-9H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate has a molecular weight of 388.81 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 9228382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).