[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate

C31H34NO5S- — CID 174685835

IUPAC[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
SMILESCC1=C(c2ccc(CS(=O)[O-])cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C31H35NO5S/c1-20-14-15-32(17-20)21(2)18-36-27-11-8-25(9-12-27)31-30(24-6-4-23(5-7-24)19-38(34)35)22(3)28-16-26(33)10-13-29(28)37-31/h4-13,16,20-21,31,33H,14-15,17-19H2,1-3H3,(H,34,35)/p-1
InChIKeyXRCXQWFHIOJHEQ-UHFFFAOYSA-M
MW532.68 g/mol
LogP5.94
Rot. Bonds8

About [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate

[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate (PubChem CID 174685835) has the molecular formula C31H34NO5S- and a molecular weight of 532.68 g/mol. Its IUPAC name is [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
PubChem CID174685835
Molecular FormulaC31H34NO5S-
Molecular Weight532.68 g/mol
Exact Mass532.22
IUPAC Name[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
SMILESCC1=C(c2ccc(CS(=O)[O-])cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C31H35NO5S/c1-20-14-15-32(17-20)21(2)18-36-27-11-8-25(9-12-27)31-30(24-6-4-23(5-7-24)19-38(34)35)22(3)28-16-26(33)10-13-29(28)37-31/h4-13,16,20-21,31,33H,14-15,17-19H2,1-3H3,(H,34,35)/p-1
InChIKeyXRCXQWFHIOJHEQ-UHFFFAOYSA-M
XLogP5.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[8-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685815
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973
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
(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
2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123244473
(2R)-3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 174685794
2-[4-[2-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123449703
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
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
CID 89497128
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol
CID 89496758

Frequently Asked Questions

What is the IUPAC name of [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate (CID 174685835) is [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate is CC1=C(c2ccc(CS(=O)[O-])cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate?
The InChIKey is XRCXQWFHIOJHEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35NO5S/c1-20-14-15-32(17-20)21(2)18-36-27-11-8-25(9-12-27)31-30(24-6-4-23(5-7-24)19-38(34)35)22(3)28-16-26(33)10-13-29(28)37-31/h4-13,16,20-21,31,33H,14-15,17-19H2,1-3H3,(H,34,35)/p-1.
What are the key properties of [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate?
[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate has a molecular weight of 532.68 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174685835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).