4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol

C30H33NO3 — CID 54766478

IUPAC4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol
SMILESCC1=C(c2ccccc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO3/c1-20-15-16-31(18-20)21(2)19-33-26-12-9-24(10-13-26)30-29(23-7-5-4-6-8-23)22(3)27-17-25(32)11-14-28(27)34-30/h4-14,17,20-21,30,32H,15-16,18-19H2,1-3H3/t20-,21+,30?/m1/s1
InChIKeyCSXDQUNPRHMXNG-SBCWPUQDSA-N
MW455.60 g/mol
LogP6.57
Rot. Bonds6

About 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol

4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol (PubChem CID 54766478) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol.

Molecular Properties

Compound Name4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol
PubChem CID54766478
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol
SMILESCC1=C(c2ccccc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO3/c1-20-15-16-31(18-20)21(2)19-33-26-12-9-24(10-13-26)30-29(23-7-5-4-6-8-23)22(3)27-17-25(32)11-14-28(27)34-30/h4-14,17,20-21,30,32H,15-16,18-19H2,1-3H3/t20-,21+,30?/m1/s1
InChIKeyCSXDQUNPRHMXNG-SBCWPUQDSA-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol?
The IUPAC name of 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol (CID 54766478) is 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol.
What is the SMILES notation for 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol?
The canonical SMILES for 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol is CC1=C(c2ccccc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol?
The InChIKey is CSXDQUNPRHMXNG-SBCWPUQDSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-15-16-31(18-20)21(2)19-33-26-12-9-24(10-13-26)30-29(23-7-5-4-6-8-23)22(3)27-17-25(32)11-14-28(27)34-30/h4-14,17,20-21,30,32H,15-16,18-19H2,1-3H3/t20-,21+,30?/m1/s1.
What are the key properties of 4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol?
4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol 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-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol is sourced from PubChem (CID 54766478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).