7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one

C21H21NO4 — CID 171393861

IUPAC7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one
SMILESCC(=O)Cc1cccc(Cc2c(O)c3ccc(N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H21NO4/c1-13(23)9-14-5-4-6-15(10-14)11-18-20(24)17-8-7-16(22(2)3)12-19(17)26-21(18)25/h4-8,10,12,24H,9,11H2,1-3H3
InChIKeyOLFKWSGNRISQMQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.29
Rot. Bonds5

About 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one

7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one (PubChem CID 171393861) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one
PubChem CID171393861
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one
SMILESCC(=O)Cc1cccc(Cc2c(O)c3ccc(N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H21NO4/c1-13(23)9-14-5-4-6-15(10-14)11-18-20(24)17-8-7-16(22(2)3)12-19(17)26-21(18)25/h4-8,10,12,24H,9,11H2,1-3H3
InChIKeyOLFKWSGNRISQMQ-UHFFFAOYSA-N
XLogP3.29
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one?
The IUPAC name of 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one (CID 171393861) is 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one is CC(=O)Cc1cccc(Cc2c(O)c3ccc(N(C)C)cc3oc2=O)c1.
What is the InChIKey of 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one?
The InChIKey is OLFKWSGNRISQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(23)9-14-5-4-6-15(10-14)11-18-20(24)17-8-7-16(22(2)3)12-19(17)26-21(18)25/h4-8,10,12,24H,9,11H2,1-3H3.
What are the key properties of 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one?
7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-hydroxy-3-[[3-(2-oxopropyl)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 171393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).