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

C30H33NO4 — CID 89497508

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol
SMILESCC1C(c2cccc(O)c2)=C(c2ccc(OC[C@H](C)N3CCC[C@@H]3C)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-19-6-5-15-31(19)20(2)18-34-26-12-9-22(10-13-26)30-29(23-7-4-8-24(32)16-23)21(3)27-17-25(33)11-14-28(27)35-30/h4,7-14,16-17,19-21,32-33H,5-6,15,18H2,1-3H3/t19-,20-,21?/m0/s1
InChIKeyBRKDEEHONXHPJY-AHTKWCMKSA-N
MW471.60 g/mol
LogP6.41
Rot. Bonds6

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol (PubChem CID 89497508) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol
PubChem CID89497508
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol
SMILESCC1C(c2cccc(O)c2)=C(c2ccc(OC[C@H](C)N3CCC[C@@H]3C)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-19-6-5-15-31(19)20(2)18-34-26-12-9-22(10-13-26)30-29(23-7-4-8-24(32)16-23)21(3)27-17-25(33)11-14-28(27)35-30/h4,7-14,16-17,19-21,32-33H,5-6,15,18H2,1-3H3/t19-,20-,21?/m0/s1
InChIKeyBRKDEEHONXHPJY-AHTKWCMKSA-N
XLogP6.41
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol (CID 89497508) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol is CC1C(c2cccc(O)c2)=C(c2ccc(OC[C@H](C)N3CCC[C@@H]3C)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol?
The InChIKey is BRKDEEHONXHPJY-AHTKWCMKSA-N. The full InChI is InChI=1S/C30H33NO4/c1-19-6-5-15-31(19)20(2)18-34-26-12-9-22(10-13-26)30-29(23-7-4-8-24(32)16-23)21(3)27-17-25(33)11-14-28(27)35-30/h4,7-14,16-17,19-21,32-33H,5-6,15,18H2,1-3H3/t19-,20-,21?/m0/s1.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol has a molecular weight of 471.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol is sourced from PubChem (CID 89497508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).