3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol

C30H33NO4 — CID 54765689

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-20(31-15-4-3-5-16-31)19-34-26-12-9-22(10-13-26)30-29(23-7-6-8-24(32)17-23)21(2)27-18-25(33)11-14-28(27)35-30/h6-14,17-18,20,30,32-33H,3-5,15-16,19H2,1-2H3/t20-,30?/m0/s1
InChIKeyZMMPPCWVFJVHTL-JGZNSJETSA-N
MW471.60 g/mol
LogP6.42
Rot. Bonds6

About 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol (PubChem CID 54765689) 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-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
PubChem CID54765689
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-20(31-15-4-3-5-16-31)19-34-26-12-9-22(10-13-26)30-29(23-7-6-8-24(32)17-23)21(2)27-18-25(33)11-14-28(27)35-30/h6-14,17-18,20,30,32-33H,3-5,15-16,19H2,1-2H3/t20-,30?/m0/s1
InChIKeyZMMPPCWVFJVHTL-JGZNSJETSA-N
XLogP6.42
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 ≤ 56.42
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-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol (CID 54765689) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The InChIKey is ZMMPPCWVFJVHTL-JGZNSJETSA-N. The full InChI is InChI=1S/C30H33NO4/c1-20(31-15-4-3-5-16-31)19-34-26-12-9-22(10-13-26)30-29(23-7-6-8-24(32)17-23)21(2)27-18-25(33)11-14-28(27)35-30/h6-14,17-18,20,30,32-33H,3-5,15-16,19H2,1-2H3/t20-,30?/m0/s1.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol has a molecular weight of 471.60 g/mol, XLogP of 6.42, 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-piperidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54765689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).