3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol

C28H30N2O3 — CID 54766479

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(NCCN3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C28H30N2O3/c1-19-25-18-24(32)11-12-26(25)33-28(27(19)21-5-4-6-23(31)17-21)20-7-9-22(10-8-20)29-13-16-30-14-2-3-15-30/h4-12,17-18,28-29,31-32H,2-3,13-16H2,1H3
InChIKeyPOTFVLFRLUADLT-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.67
Rot. Bonds6

About 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol

3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol (PubChem CID 54766479) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
PubChem CID54766479
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(NCCN3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C28H30N2O3/c1-19-25-18-24(32)11-12-26(25)33-28(27(19)21-5-4-6-23(31)17-21)20-7-9-22(10-8-20)29-13-16-30-14-2-3-15-30/h4-12,17-18,28-29,31-32H,2-3,13-16H2,1H3
InChIKeyPOTFVLFRLUADLT-UHFFFAOYSA-N
XLogP5.67
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.67
H-Bond Donors ≤ 53
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-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol (CID 54766479) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(NCCN3CCCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol?
The InChIKey is POTFVLFRLUADLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-25-18-24(32)11-12-26(25)33-28(27(19)21-5-4-6-23(31)17-21)20-7-9-22(10-8-20)29-13-16-30-14-2-3-15-30/h4-12,17-18,28-29,31-32H,2-3,13-16H2,1H3.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol has a molecular weight of 442.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54766479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).