2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

C31H35NO4 — CID 123244473

IUPAC2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCC(C)N3CC(C)C(C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C31H35NO4/c1-19-16-32(17-20(19)2)21(3)18-35-27-11-8-23(9-12-27)31-30(24-6-5-7-25(33)14-24)22(4)28-15-26(34)10-13-29(28)36-31/h5-15,19-21,31,33-34H,16-18H2,1-4H3
InChIKeyZNCWPLXDLRSLEN-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.52
Rot. Bonds6

About 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 123244473) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID123244473
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCC(C)N3CC(C)C(C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C31H35NO4/c1-19-16-32(17-20(19)2)21(3)18-35-27-11-8-23(9-12-27)31-30(24-6-5-7-25(33)14-24)22(4)28-15-26(34)10-13-29(28)36-31/h5-15,19-21,31,33-34H,16-18H2,1-4H3
InChIKeyZNCWPLXDLRSLEN-UHFFFAOYSA-N
XLogP6.52
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 174685794
2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123877385
2-[4-[2-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123449703
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685835
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973
(2S)-2-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 118364624
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 138541461
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54767430
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87054999
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
CID 129079956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 123244473) is 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCC(C)N3CC(C)C(C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is ZNCWPLXDLRSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-19-16-32(17-20(19)2)21(3)18-35-27-11-8-23(9-12-27)31-30(24-6-5-7-25(33)14-24)22(4)28-15-26(34)10-13-29(28)36-31/h5-15,19-21,31,33-34H,16-18H2,1-4H3.
What are the key properties of 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 485.62 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 123244473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).