dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate

C19H15ClN2O5 — CID 168569305

IUPACdimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(-c3ccccc3Cl)oc2c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-14-16(9-11)27-18(22-14)12-5-3-4-6-13(12)20/h3-10,21H,1-2H3/b15-10+
InChIKeyFDLOKHUZTDQKOM-XNTDXEJSSA-N
MW386.79 g/mol
LogP3.79
Rot. Bonds5

About dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate

dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate (PubChem CID 168569305) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
PubChem CID168569305
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Namedimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(-c3ccccc3Cl)oc2c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-14-16(9-11)27-18(22-14)12-5-3-4-6-13(12)20/h3-10,21H,1-2H3/b15-10+
InChIKeyFDLOKHUZTDQKOM-XNTDXEJSSA-N
XLogP3.79
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
CID 169357876
dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
CID 168570386
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
3-methoxy-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 9325948

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate (CID 168569305) is dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2nc(-c3ccccc3Cl)oc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate?
The InChIKey is FDLOKHUZTDQKOM-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-14-16(9-11)27-18(22-14)12-5-3-4-6-13(12)20/h3-10,21H,1-2H3/b15-10+.
What are the key properties of dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate has a molecular weight of 386.79 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate is sourced from PubChem (CID 168569305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).