ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate

C23H23ClN2O6 — CID 19228297

IUPACethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H23ClN2O6/c1-5-32-23(30)15-10-16(24)17(11-18(15)31-4)25-20(27)19(12(2)3)26-21(28)13-8-6-7-9-14(13)22(26)29/h6-12,19H,5H2,1-4H3,(H,25,27)
InChIKeyNWJMMQOZBYTAOX-UHFFFAOYSA-N
MW458.90 g/mol
LogP3.78
Rot. Bonds7

About ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate

ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate (PubChem CID 19228297) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
PubChem CID19228297
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Nameethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H23ClN2O6/c1-5-32-23(30)15-10-16(24)17(11-18(15)31-4)25-20(27)19(12(2)3)26-21(28)13-8-6-7-9-14(13)22(26)29/h6-12,19H,5H2,1-4H3,(H,25,27)
InChIKeyNWJMMQOZBYTAOX-UHFFFAOYSA-N
XLogP3.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

ethyl 5-chloro-2-methoxy-4-[(4-methylbenzoyl)amino]benzoate
CID 19226546
ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
CID 53266963
ethyl 5-chloro-2-methoxy-4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19228034
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 7783028
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
ethyl 5-chloro-4-[(3-chlorobenzoyl)amino]-2-methoxybenzoate
CID 19226453
ethyl 5-chloro-4-[(3-fluorobenzoyl)amino]-2-methoxybenzoate
CID 19229022
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7788336
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate?
The IUPAC name of ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate (CID 19228297) is ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate?
The canonical SMILES for ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate?
The InChIKey is NWJMMQOZBYTAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-5-32-23(30)15-10-16(24)17(11-18(15)31-4)25-20(27)19(12(2)3)26-21(28)13-8-6-7-9-14(13)22(26)29/h6-12,19H,5H2,1-4H3,(H,25,27).
What are the key properties of ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate?
ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate has a molecular weight of 458.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 19228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).