ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate

C15H15NO4 — CID 2341961

IUPACethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C15H15NO4/c1-4-20-15(19)11-5-7-12(8-6-11)16-13(17)9(2)10(3)14(16)18/h5-8H,4H2,1-3H3
InChIKeyFIDQEUPJEACVPO-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate

ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 2341961) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate
PubChem CID2341961
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C15H15NO4/c1-4-20-15(19)11-5-7-12(8-6-11)16-13(17)9(2)10(3)14(16)18/h5-8H,4H2,1-3H3
InChIKeyFIDQEUPJEACVPO-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2337
Padimate-O
CID 30541
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CID 2482
Benzonatate
CID 7699
Tetracaine
CID 5411
Butacaine
CID 2480
Risocaine
CID 7174
Isobutamben
CID 7176
Tetracaine Hydrochloride
CID 8695
p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
Ethyl 4-(dimethylamino)benzoate
CID 25127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate (CID 2341961) is ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C(C)=C(C)C2=O)cc1.
What is the InChIKey of ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is FIDQEUPJEACVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-4-20-15(19)11-5-7-12(8-6-11)16-13(17)9(2)10(3)14(16)18/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate?
ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 273.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 2341961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).