[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate

C18H15ClN2O6 — CID 23802598

IUPAC[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2ccc3ocnc3c2)cc1Cl
InChIInChI=1S/C18H15ClN2O6/c1-24-15-7-16(25-2)13(6-11(15)19)21-17(22)8-26-18(23)10-3-4-14-12(5-10)20-9-27-14/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyYSBUDGSWSYJAEC-UHFFFAOYSA-N
MW390.78 g/mol
LogP3.29
Rot. Bonds6

About [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate

[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23802598) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
PubChem CID23802598
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2ccc3ocnc3c2)cc1Cl
InChIInChI=1S/C18H15ClN2O6/c1-24-15-7-16(25-2)13(6-11(15)19)21-17(22)8-26-18(23)10-3-4-14-12(5-10)20-9-27-14/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyYSBUDGSWSYJAEC-UHFFFAOYSA-N
XLogP3.29
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859774
[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23859729
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
2-(1,3-benzoxazol-6-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110771892
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 110765168
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999305
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (CID 23802598) is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is COc1cc(OC)c(NC(=O)COC(=O)c2ccc3ocnc3c2)cc1Cl.
What is the InChIKey of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is YSBUDGSWSYJAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6/c1-24-15-7-16(25-2)13(6-11(15)19)21-17(22)8-26-18(23)10-3-4-14-12(5-10)20-9-27-14/h3-7,9H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 390.78 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23802598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).