3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C20H14ClN2O6- — CID 4069598

IUPAC3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(=O)[O-])c2)C1=O
InChIInChI=1S/C20H15ClN2O6/c1-2-29-20(28)13-8-3-4-9-14(13)23-17(24)15(21)16(18(23)25)22-12-7-5-6-11(10-12)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)/p-1
InChIKeyNDZFPHPDYISPGU-UHFFFAOYSA-M
MW413.79 g/mol
LogP1.66
Rot. Bonds6

About 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 4069598) has the molecular formula C20H14ClN2O6- and a molecular weight of 413.79 g/mol. Its IUPAC name is 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID4069598
Molecular FormulaC20H14ClN2O6-
Molecular Weight413.79 g/mol
Exact Mass413.05
IUPAC Name3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(=O)[O-])c2)C1=O
InChIInChI=1S/C20H15ClN2O6/c1-2-29-20(28)13-8-3-4-9-14(13)23-17(24)15(21)16(18(23)25)22-12-7-5-6-11(10-12)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)/p-1
InChIKeyNDZFPHPDYISPGU-UHFFFAOYSA-M
XLogP1.66
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
3-chloro-4-(3-chloroanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 728018
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
CID 3413955
3-chloro-1-(2-chlorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 1185251
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 4063762
3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3301272
2-(3-carboxylatoanilino)benzoate
CID 36690650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 4069598) is 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is CCOC(=O)c1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(=O)[O-])c2)C1=O.
What is the InChIKey of 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is NDZFPHPDYISPGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15ClN2O6/c1-2-29-20(28)13-8-3-4-9-14(13)23-17(24)15(21)16(18(23)25)22-12-7-5-6-11(10-12)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)/p-1.
What are the key properties of 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 413.79 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 4069598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).