methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate

C18H19NO4 — CID 11392832

IUPACmethyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)C=C(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)14-9-13(20)10-15(16(14)21)19-12-7-5-11(6-8-12)17(22)23-4/h5-10,19H,1-4H3
InChIKeyPLSJHDRDODOBTG-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.89
Rot. Bonds3

About methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate

methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate (PubChem CID 11392832) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
PubChem CID11392832
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)C=C(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)14-9-13(20)10-15(16(14)21)19-12-7-5-11(6-8-12)17(22)23-4/h5-10,19H,1-4H3
InChIKeyPLSJHDRDODOBTG-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
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methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
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methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate
CID 113035380
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-[[2-[(4-tert-butylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142627
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate (CID 11392832) is methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate is COC(=O)c1ccc(NC2=CC(=O)C=C(C(C)(C)C)C2=O)cc1.
What is the InChIKey of methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
The InChIKey is PLSJHDRDODOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)14-9-13(20)10-15(16(14)21)19-12-7-5-11(6-8-12)17(22)23-4/h5-10,19H,1-4H3.
What are the key properties of methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate?
methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate is sourced from PubChem (CID 11392832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).