methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate

C18H12ClNO4 — CID 20917329

IUPACmethyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-24-18(23)11-4-8-13(9-5-11)20-15-14(16(21)17(15)22)10-2-6-12(19)7-3-10/h2-9,20H,1H3
InChIKeyLJBZGCFLPVIDCS-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate

methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (PubChem CID 20917329) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
PubChem CID20917329
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-24-18(23)11-4-8-13(9-5-11)20-15-14(16(21)17(15)22)10-2-6-12(19)7-3-10/h2-9,20H,1H3
InChIKeyLJBZGCFLPVIDCS-UHFFFAOYSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 126459405
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (CID 20917329) is methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is COC(=O)c1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The InChIKey is LJBZGCFLPVIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-24-18(23)11-4-8-13(9-5-11)20-15-14(16(21)17(15)22)10-2-6-12(19)7-3-10/h2-9,20H,1H3.
What are the key properties of methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate has a molecular weight of 341.75 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is sourced from PubChem (CID 20917329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).