3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C18H15NO4 — CID 91473250

IUPAC3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(N[C@@H](Cc2ccccc2O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO4/c20-14-9-5-4-8-12(14)10-13(11-6-2-1-3-7-11)19-15-16(21)18(23)17(15)22/h1-9,13,19-21H,10H2/t13-/m0/s1
InChIKeyUZDKFWSKKNEHPV-ZDUSSCGKSA-N
MW309.32 g/mol
LogP2.09
Rot. Bonds5

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

3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 91473250) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID91473250
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(N[C@@H](Cc2ccccc2O)c2ccccc2)c1=O
InChIInChI=1S/C18H15NO4/c20-14-9-5-4-8-12(14)10-13(11-6-2-1-3-7-11)19-15-16(21)18(23)17(15)22/h1-9,13,19-21H,10H2/t13-/m0/s1
InChIKeyUZDKFWSKKNEHPV-ZDUSSCGKSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-Amino-4-[1-(2-fluoro-6-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 167853324
3-[(3-Hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87747154
3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 87747845
3-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 87749751
3-[1-(3-Hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 91309983
(6Z)-6-[[[1,2-bis(2-hydroxyphenyl)-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;cobalt
CID 11386658
(6Z)-6-[[[(1S,2R)-1,2-bis(2-hydroxyphenyl)-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;cobalt
CID 11785502
3-hydroxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525799
3-Hydroxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 101131486
3,4-Bis[2-(4-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 139203487
3-Amino-4-[(3-hydroxy-2-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 167776092

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 91473250) is 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is O=c1c(O)c(N[C@@H](Cc2ccccc2O)c2ccccc2)c1=O.
What is the InChIKey of 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is UZDKFWSKKNEHPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15NO4/c20-14-9-5-4-8-12(14)10-13(11-6-2-1-3-7-11)19-15-16(21)18(23)17(15)22/h1-9,13,19-21H,10H2/t13-/m0/s1.
What are the key properties of 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 309.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91473250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).