1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol

C26H26N2O4 — CID 54152747

IUPAC1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
SMILESCOc1cccc(-c2ccc(OCC(CCc3cccnc3)n3c(O)ccc3O)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-31-24-6-2-5-21(16-24)20-8-11-23(12-9-20)32-18-22(28-25(29)13-14-26(28)30)10-7-19-4-3-15-27-17-19/h2-6,8-9,11-17,22,29-30H,7,10,18H2,1H3
InChIKeyOIWNBXOJBXTECT-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.22
Rot. Bonds9

About 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol

1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol (PubChem CID 54152747) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
PubChem CID54152747
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
SMILESCOc1cccc(-c2ccc(OCC(CCc3cccnc3)n3c(O)ccc3O)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-31-24-6-2-5-21(16-24)20-8-11-23(12-9-20)32-18-22(28-25(29)13-14-26(28)30)10-7-19-4-3-15-27-17-19/h2-6,8-9,11-17,22,29-30H,7,10,18H2,1H3
InChIKeyOIWNBXOJBXTECT-UHFFFAOYSA-N
XLogP5.22
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1-methylpyridin-2-one
CID 54376995
3-[1-(4-phenylphenoxy)-4-pyridin-3-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
CID 139901346
4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1H-pyridin-2-one
CID 20637932
(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
1-(2,4-dimethoxyphenyl)-3-pyridin-3-ylpropan-1-ol
CID 105096059
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
2-[3-(3-methoxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazol-1-yl]ethanol
CID 110924557
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
1-(4-methoxy-2-methylphenyl)-3-pyridin-3-ylpropan-1-amine
CID 105115823
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
(2R)-1-(2-chloro-4-phenylphenoxy)-4-pyridin-3-ylbutan-2-ol
CID 54290314

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The IUPAC name of 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol (CID 54152747) is 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The canonical SMILES for 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol is COc1cccc(-c2ccc(OCC(CCc3cccnc3)n3c(O)ccc3O)cc2)c1.
What is the InChIKey of 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The InChIKey is OIWNBXOJBXTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-24-6-2-5-21(16-24)20-8-11-23(12-9-20)32-18-22(28-25(29)13-14-26(28)30)10-7-19-4-3-15-27-17-19/h2-6,8-9,11-17,22,29-30H,7,10,18H2,1H3.
What are the key properties of 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol has a molecular weight of 430.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-methoxyphenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol is sourced from PubChem (CID 54152747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).