dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate

C21H17ClN2O7 — CID 168570018

IUPACdimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O)C(=O)OC
InChIInChI=1S/C21H17ClN2O7/c1-30-17(25)9-16(21(29)31-2)23-15-8-11(7-14(22)18(15)26)10-24-19(27)12-5-3-4-6-13(12)20(24)28/h3-9,23,26H,10H2,1-2H3/b16-9+
InChIKeyKMBDGFMDZPQTEK-CXUHLZMHSA-N
MW444.83 g/mol
LogP2.48
Rot. Bonds6

About dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate

dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate (PubChem CID 168570018) has the molecular formula C21H17ClN2O7 and a molecular weight of 444.83 g/mol. Its IUPAC name is dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
PubChem CID168570018
Molecular FormulaC21H17ClN2O7
Molecular Weight444.83 g/mol
Exact Mass444.07
IUPAC Namedimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O)C(=O)OC
InChIInChI=1S/C21H17ClN2O7/c1-30-17(25)9-16(21(29)31-2)23-15-8-11(7-14(22)18(15)26)10-24-19(27)12-5-3-4-6-13(12)20(24)28/h3-9,23,26H,10H2,1-2H3/b16-9+
InChIKeyKMBDGFMDZPQTEK-CXUHLZMHSA-N
XLogP2.48
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyphenyl]formamide
CID 168654062
2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
CID 168607724
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168542616
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 12988819
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate (CID 168570018) is dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate?
The InChIKey is KMBDGFMDZPQTEK-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H17ClN2O7/c1-30-17(25)9-16(21(29)31-2)23-15-8-11(7-14(22)18(15)26)10-24-19(27)12-5-3-4-6-13(12)20(24)28/h3-9,23,26H,10H2,1-2H3/b16-9+.
What are the key properties of dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate?
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate has a molecular weight of 444.83 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate is sourced from PubChem (CID 168570018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).