3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione

C14H15NO3 — CID 20950383

IUPAC3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(CC)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-9-5-7-10(8-6-9)15-11-12(16)13(17)14(11)18-4-2/h5-8,15H,3-4H2,1-2H3
InChIKeyKOXUERIPJIEUTP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.99
Rot. Bonds5

About 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione

3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 20950383) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
PubChem CID20950383
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(CC)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-9-5-7-10(8-6-9)15-11-12(16)13(17)14(11)18-4-2/h5-8,15H,3-4H2,1-2H3
InChIKeyKOXUERIPJIEUTP-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10780048
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
CID 178156678
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12043858
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
2,6-dichloro-1-N-(4-ethylphenyl)benzene-1,4-diamine
CID 106889893
N-(4-ethylphenyl)anthracen-9-amine
CID 71380230
4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027222

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione (CID 20950383) is 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc(CC)cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is KOXUERIPJIEUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-9-5-7-10(8-6-9)15-11-12(16)13(17)14(11)18-4-2/h5-8,15H,3-4H2,1-2H3.
What are the key properties of 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).