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

C18H15NO3 — CID 10780048

IUPAC3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O
InChIInChI=1S/C18H15NO3/c1-2-22-18-15(16(20)17(18)21)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3
InChIKeyAGQOSSIMMDRIRM-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.09
Rot. Bonds5

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

3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 10780048) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
PubChem CID10780048
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O
InChIInChI=1S/C18H15NO3/c1-2-22-18-15(16(20)17(18)21)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3
InChIKeyAGQOSSIMMDRIRM-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.09
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-ethylanilino)cyclobut-3-ene-1,2-dione
CID 20950383
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
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
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
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563279
(2-anilino-3,4-dioxocyclobuten-1-yl) hypofluorite
CID 142171537
(2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
CID 178156715
3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 59068096

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione (CID 10780048) is 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is AGQOSSIMMDRIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-22-18-15(16(20)17(18)21)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3.
What are the key properties of 3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 293.32 g/mol, XLogP of 3.09, 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-phenylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10780048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).