dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate

C19H17ClN2O5 — CID 98261372

IUPACdimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O5/c1-26-17(23)11-16(19(24)27-2)21-15-9-8-13(20)10-14(15)18(22-25)12-6-4-3-5-7-12/h3-11,21,25H,1-2H3/b16-11-,22-18+
InChIKeySVPCLYPKDBDUDG-GUJZCJQQSA-N
MW388.81 g/mol
LogP3.21
Rot. Bonds6

About dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate

dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate (PubChem CID 98261372) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
PubChem CID98261372
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Namedimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O5/c1-26-17(23)11-16(19(24)27-2)21-15-9-8-13(20)10-14(15)18(22-25)12-6-4-3-5-7-12/h3-11,21,25H,1-2H3/b16-11-,22-18+
InChIKeySVPCLYPKDBDUDG-GUJZCJQQSA-N
XLogP3.21
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]formamide
CID 6522385
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate (CID 98261372) is dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate is COC(=O)/C=C(\Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate?
The InChIKey is SVPCLYPKDBDUDG-GUJZCJQQSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-26-17(23)11-16(19(24)27-2)21-15-9-8-13(20)10-14(15)18(22-25)12-6-4-3-5-7-12/h3-11,21,25H,1-2H3/b16-11-,22-18+.
What are the key properties of dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate?
dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate has a molecular weight of 388.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate is sourced from PubChem (CID 98261372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).