7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

C22H23NO4 — CID 7205010

IUPAC7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1
InChIInChI=1S/C22H23NO4/c1-14-17-9-10-19(24)18(13-23-11-3-4-12-23)21(17)27-22(25)20(14)15-5-7-16(26-2)8-6-15/h5-10,24H,3-4,11-13H2,1-2H3
InChIKeyWHWWWONWVGLGNO-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.08
Rot. Bonds4

About 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 7205010) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID7205010
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1
InChIInChI=1S/C22H23NO4/c1-14-17-9-10-19(24)18(13-23-11-3-4-12-23)21(17)27-22(25)20(14)15-5-7-16(26-2)8-6-15/h5-10,24H,3-4,11-13H2,1-2H3
InChIKeyWHWWWONWVGLGNO-UHFFFAOYSA-N
XLogP4.08
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 7205010) is 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is WHWWWONWVGLGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-17-9-10-19(24)18(13-23-11-3-4-12-23)21(17)27-22(25)20(14)15-5-7-16(26-2)8-6-15/h5-10,24H,3-4,11-13H2,1-2H3.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 365.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7205010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).