[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H17ClN2O6 — CID 2554604

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O6/c1-11-7-15(16(28-2)8-14(11)21)22-17(24)10-29-18(25)9-23-19(26)12-5-3-4-6-13(12)20(23)27/h3-8H,9-10H2,1-2H3,(H,22,24)
InChIKeyZMICFBSBGUDIGD-UHFFFAOYSA-N
MW416.82 g/mol
LogP2.43
Rot. Bonds6

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2554604) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2554604
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O6/c1-11-7-15(16(28-2)8-14(11)21)22-17(24)10-29-18(25)9-23-19(26)12-5-3-4-6-13(12)20(23)27/h3-8H,9-10H2,1-2H3,(H,22,24)
InChIKeyZMICFBSBGUDIGD-UHFFFAOYSA-N
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840691
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2357921
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951282
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7788336
[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2554604) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZMICFBSBGUDIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c1-11-7-15(16(28-2)8-14(11)21)22-17(24)10-29-18(25)9-23-19(26)12-5-3-4-6-13(12)20(23)27/h3-8H,9-10H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 416.82 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2554604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).