dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate

C19H15ClN2O5 — CID 168570386

IUPACdimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-13-7-8-16-14(9-13)22-18(27-16)11-3-5-12(20)6-4-11/h3-10,21H,1-2H3/b15-10+
InChIKeyMZMIEUODPZMNIO-XNTDXEJSSA-N
MW386.79 g/mol
LogP3.79
Rot. Bonds5

About dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate

dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate (PubChem CID 168570386) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
PubChem CID168570386
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Namedimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-13-7-8-16-14(9-13)22-18(27-16)11-3-5-12(20)6-4-11/h3-10,21H,1-2H3/b15-10+
InChIKeyMZMIEUODPZMNIO-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

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
CID 168569305
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633
2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
5-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17128523
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
5-chloro-2-methoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 1367090
2-(4-chlorophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 1256741
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
5-(2,5-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17128532

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate (CID 168570386) is dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate?
The InChIKey is MZMIEUODPZMNIO-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-25-17(23)10-15(19(24)26-2)21-13-7-8-16-14(9-13)22-18(27-16)11-3-5-12(20)6-4-11/h3-10,21H,1-2H3/b15-10+.
What are the key properties of dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-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-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate is sourced from PubChem (CID 168570386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).