ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate

C17H16ClNO4 — CID 155490441

IUPACethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(Cl)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C17H16ClNO4/c1-4-23-17(22)11-5-7-12(8-6-11)19-14-13(18)15(20)9(2)10(3)16(14)21/h5-8,19H,4H2,1-3H3
InChIKeyCACDSWPGYCAQDD-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.21
Rot. Bonds4

About ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate

ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate (PubChem CID 155490441) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
PubChem CID155490441
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Nameethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(Cl)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C17H16ClNO4/c1-4-23-17(22)11-5-7-12(8-6-11)19-14-13(18)15(20)9(2)10(3)16(14)21/h5-8,19H,4H2,1-3H3
InChIKeyCACDSWPGYCAQDD-UHFFFAOYSA-N
XLogP3.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate (CID 155490441) is ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2=C(Cl)C(=O)C(C)=C(C)C2=O)cc1.
What is the InChIKey of ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The InChIKey is CACDSWPGYCAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-4-23-17(22)11-5-7-12(8-6-11)19-14-13(18)15(20)9(2)10(3)16(14)21/h5-8,19H,4H2,1-3H3.
What are the key properties of ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate has a molecular weight of 333.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate is sourced from PubChem (CID 155490441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).