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

C19H14Cl2N2O4 — CID 1185278

IUPACethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-2-27-19(26)11-4-3-5-13(10-11)22-16-15(21)17(24)23(18(16)25)14-8-6-12(20)7-9-14/h3-10,22H,2H2,1H3
InChIKeyOIDPZCZQIMQKKP-UHFFFAOYSA-N
MW405.24 g/mol
LogP3.95
Rot. Bonds5

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

ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 1185278) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID1185278
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Nameethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-2-27-19(26)11-4-3-5-13(10-11)22-16-15(21)17(24)23(18(16)25)14-8-6-12(20)7-9-14/h3-10,22H,2H2,1H3
InChIKeyOIDPZCZQIMQKKP-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 4069598
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 1185314
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
ethyl 3-[[2-[(4S)-1-(4-chlorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284896
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
ethyl 3-[[2-[(4R)-1-(4-chlorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284875
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 1185278) is ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is CCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is OIDPZCZQIMQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-2-27-19(26)11-4-3-5-13(10-11)22-16-15(21)17(24)23(18(16)25)14-8-6-12(20)7-9-14/h3-10,22H,2H2,1H3.
What are the key properties of ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 405.24 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 1185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).