7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one

C21H23NO4 — CID 25051174

IUPAC7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CCN3CCCC3)cc21
InChIInChI=1S/C21H23NO4/c23-16-5-3-14(4-6-16)20-13-19(25)17-11-15(18(24)12-21(17)26-20)7-10-22-8-1-2-9-22/h3-6,11-12,20,23-24H,1-2,7-10,13H2
InChIKeyTWMVEAMMVGDOFU-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds4

About 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one

7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one (PubChem CID 25051174) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one
PubChem CID25051174
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CCN3CCCC3)cc21
InChIInChI=1S/C21H23NO4/c23-16-5-3-14(4-6-16)20-13-19(25)17-11-15(18(24)12-21(17)26-20)7-10-22-8-1-2-9-22/h3-6,11-12,20,23-24H,1-2,7-10,13H2
InChIKeyTWMVEAMMVGDOFU-UHFFFAOYSA-N
XLogP3.44
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one (CID 25051174) is 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one is O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CCN3CCCC3)cc21.
What is the InChIKey of 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one?
The InChIKey is TWMVEAMMVGDOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-16-5-3-14(4-6-16)20-13-19(25)17-11-15(18(24)12-21(17)26-20)7-10-22-8-1-2-9-22/h3-6,11-12,20,23-24H,1-2,7-10,13H2.
What are the key properties of 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one?
7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxyphenyl)-6-(2-pyrrolidin-1-ylethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 25051174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).