3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione

C18H15NO4 — CID 101131486

IUPAC3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NC(c2ccccc2)C(O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO4/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)18(23)17(14)22/h1-10,13,15,19-21H
InChIKeyIEKYUSKWZDACPS-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.88
Rot. Bonds5

About 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 101131486) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID101131486
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NC(c2ccccc2)C(O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO4/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)18(23)17(14)22/h1-10,13,15,19-21H
InChIKeyIEKYUSKWZDACPS-UHFFFAOYSA-N
XLogP1.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 91473250
3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 101140108
3-Ethoxy-4-[(1'R,2'S)-(2'-hydroxy-1',2'-diphenyl)ethylamino]-3-cyclobutene-1,2-dione
CID 139057585
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 14872894
3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 15525800
3-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 21598009
3-Butoxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 5231850
3-[(2-Hydroxy-1,2-diphenylethyl)amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 5231851
4-Hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one
CID 10516801
copper;(6Z)-6-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 11372377

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione (CID 101131486) is 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione is O=c1c(O)c(NC(c2ccccc2)C(O)c2ccccc2)c1=O.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is IEKYUSKWZDACPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-15(12-9-5-2-6-10-12)13(11-7-3-1-4-8-11)19-14-16(21)18(23)17(14)22/h1-10,13,15,19-21H.
What are the key properties of 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 309.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101131486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).