3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C20H16N2O5 — CID 20917467

IUPAC3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCOc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1
InChIInChI=1S/C20H16N2O5/c1-2-26-13-6-4-12(5-7-13)21-18-17(19(24)20(18)25)11-3-8-14-15(9-11)27-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyIBTVNCJBHRHTTI-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.42
Rot. Bonds5

About 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917467) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917467
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCOc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1
InChIInChI=1S/C20H16N2O5/c1-2-26-13-6-4-12(5-7-13)21-18-17(19(24)20(18)25)11-3-8-14-15(9-11)27-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyIBTVNCJBHRHTTI-UHFFFAOYSA-N
XLogP2.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917516
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917448
N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770336
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-prop-2-enoxy-4H-1,4-benzoxazin-3-one
CID 19067995
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
4-[[2-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]acetyl]amino]benzamide
CID 167895843

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917467) is 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is CCOc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is IBTVNCJBHRHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-2-26-13-6-4-12(5-7-13)21-18-17(19(24)20(18)25)11-3-8-14-15(9-11)27-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23).
What are the key properties of 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 364.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).