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

C15H15NO5 — CID 58418578

IUPAC3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(C(=O)CC)c2O)c(=O)c1=O
InChIInChI=1S/C15H15NO5/c1-3-10(17)8-6-5-7-9(12(8)18)16-11-13(19)14(20)15(11)21-4-2/h5-7,16,18H,3-4H2,1-2H3
InChIKeyFAXIOTHQEUHOCW-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.72
Rot. Bonds6

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

3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 58418578) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
PubChem CID58418578
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2cccc(C(=O)CC)c2O)c(=O)c1=O
InChIInChI=1S/C15H15NO5/c1-3-10(17)8-6-5-7-9(12(8)18)16-11-13(19)14(20)15(11)21-4-2/h5-7,16,18H,3-4H2,1-2H3
InChIKeyFAXIOTHQEUHOCW-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 58917006
3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 158075928
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950471
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
CID 160573719
3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 59068096
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid
CID 46868411
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10780048
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione (CID 58418578) is 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2cccc(C(=O)CC)c2O)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is FAXIOTHQEUHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-3-10(17)8-6-5-7-9(12(8)18)16-11-13(19)14(20)15(11)21-4-2/h5-7,16,18H,3-4H2,1-2H3.
What are the key properties of 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 289.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58418578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).