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

C13H13NO4 — CID 2823065

IUPAC3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(OC)c2)c(=O)c1=O
InChIInChI=1S/C13H13NO4/c1-3-18-13-10(11(15)12(13)16)14-8-5-4-6-9(7-8)17-2/h4-7,14H,3H2,1-2H3
InChIKeyMRGCIHCREAPDEL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds5

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

3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione (PubChem CID 2823065) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
PubChem CID2823065
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(OC)c2)c(=O)c1=O
InChIInChI=1S/C13H13NO4/c1-3-18-13-10(11(15)12(13)16)14-8-5-4-6-9(7-8)17-2/h4-7,14H,3H2,1-2H3
InChIKeyMRGCIHCREAPDEL-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
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

3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
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-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12043858
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
2,6-dichloro-N-(3-ethoxyphenyl)-4-fluoroaniline
CID 141222673
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 18614425
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione (CID 2823065) is 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2cccc(OC)c2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is MRGCIHCREAPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13-10(11(15)12(13)16)14-8-5-4-6-9(7-8)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 247.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2823065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).