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

C30H33NO3 — CID 126635973

IUPAC4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccccc21
InChIInChI=1S/C30H33NO3/c1-20-16-17-31(18-20)21(2)19-33-26-14-10-24(11-15-26)30-29(23-8-12-25(32)13-9-23)22(3)27-6-4-5-7-28(27)34-30/h4-15,20-21,30,32H,16-19H2,1-3H3
InChIKeyMQEAGPANZQKYST-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.57
Rot. Bonds6

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

4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol (PubChem CID 126635973) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol.

Molecular Properties

Compound Name4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
PubChem CID126635973
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccccc21
InChIInChI=1S/C30H33NO3/c1-20-16-17-31(18-20)21(2)19-33-26-14-10-24(11-15-26)30-29(23-8-12-25(32)13-9-23)22(3)27-6-4-5-7-28(27)34-30/h4-15,20-21,30,32H,16-19H2,1-3H3
InChIKeyMQEAGPANZQKYST-UHFFFAOYSA-N
XLogP6.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685835
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
[4-[8-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685815
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 138541461
(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-(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
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
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
(3R)-1-[(2S)-1-[4-(2H-chromen-2-yl)phenoxy]propan-2-yl]-3-methylpyrrolidine
CID 123754108
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-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol?
The IUPAC name of 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol (CID 126635973) is 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol.
What is the SMILES notation for 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol?
The canonical SMILES for 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol is CC1=C(c2ccc(O)cc2)C(c2ccc(OCC(C)N3CCC(C)C3)cc2)Oc2ccccc21.
What is the InChIKey of 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol?
The InChIKey is MQEAGPANZQKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-16-17-31(18-20)21(2)19-33-26-14-10-24(11-15-26)30-29(23-8-12-25(32)13-9-23)22(3)27-6-4-5-7-28(27)34-30/h4-15,20-21,30,32H,16-19H2,1-3H3.
What are the key properties of 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol?
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol has a molecular weight of 455.60 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol is sourced from PubChem (CID 126635973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).