2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol

C34H28N4O3 — CID 141412430

IUPAC2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol
SMILESOc1ccc2nc(-c3cccc(NCc4ccccc4O)c3)c(-c3cccc(NCc4ccccc4O)c3)nc2c1
InChIInChI=1S/C34H28N4O3/c39-28-15-16-29-30(19-28)38-34(23-10-6-12-27(18-23)36-21-25-8-2-4-14-32(25)41)33(37-29)22-9-5-11-26(17-22)35-20-24-7-1-3-13-31(24)40/h1-19,35-36,39-41H,20-21H2
InChIKeyJKIVZXSDPRZFRQ-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.30
Rot. Bonds8

About 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol

2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol (PubChem CID 141412430) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol.

Molecular Properties

Compound Name2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol
PubChem CID141412430
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC Name2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol
SMILESOc1ccc2nc(-c3cccc(NCc4ccccc4O)c3)c(-c3cccc(NCc4ccccc4O)c3)nc2c1
InChIInChI=1S/C34H28N4O3/c39-28-15-16-29-30(19-28)38-34(23-10-6-12-27(18-23)36-21-25-8-2-4-14-32(25)41)33(37-29)22-9-5-11-26(17-22)35-20-24-7-1-3-13-31(24)40/h1-19,35-36,39-41H,20-21H2
InChIKeyJKIVZXSDPRZFRQ-UHFFFAOYSA-N
XLogP7.30
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoroanilino)methyl]phenol
CID 27267422
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
CID 103204536
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol
CID 102332635
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435
2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
CID 82674879
[3-[(2-hydroxyphenyl)methylamino]phenyl]urea
CID 43744546
2-[3-(pyridin-4-ylmethylamino)phenyl]phenol
CID 142075907
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol?
The IUPAC name of 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol (CID 141412430) is 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol.
What is the SMILES notation for 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol?
The canonical SMILES for 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol is Oc1ccc2nc(-c3cccc(NCc4ccccc4O)c3)c(-c3cccc(NCc4ccccc4O)c3)nc2c1.
What is the InChIKey of 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol?
The InChIKey is JKIVZXSDPRZFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3/c39-28-15-16-29-30(19-28)38-34(23-10-6-12-27(18-23)36-21-25-8-2-4-14-32(25)41)33(37-29)22-9-5-11-26(17-22)35-20-24-7-1-3-13-31(24)40/h1-19,35-36,39-41H,20-21H2.
What are the key properties of 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol?
2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol has a molecular weight of 540.62 g/mol, XLogP of 7.30, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol is sourced from PubChem (CID 141412430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).