7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

C21H21NO4 — CID 171393854

IUPAC7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(N(C)C)cc2oc1=O
InChIInChI=1S/C21H21NO4/c1-13(23)11-17(14-7-5-4-6-8-14)19-20(24)16-10-9-15(22(2)3)12-18(16)26-21(19)25/h4-10,12,17,24H,11H2,1-3H3/t17-/m0/s1
InChIKeyZXLIRSGZBXGEKQ-KRWDZBQOSA-N
MW351.40 g/mol
LogP3.68
Rot. Bonds5

About 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one (PubChem CID 171393854) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
PubChem CID171393854
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(N(C)C)cc2oc1=O
InChIInChI=1S/C21H21NO4/c1-13(23)11-17(14-7-5-4-6-8-14)19-20(24)16-10-9-15(22(2)3)12-18(16)26-21(19)25/h4-10,12,17,24H,11H2,1-3H3/t17-/m0/s1
InChIKeyZXLIRSGZBXGEKQ-KRWDZBQOSA-N
XLogP3.68
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 ≤ 53.68
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-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The IUPAC name of 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one (CID 171393854) is 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one is CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(N(C)C)cc2oc1=O.
What is the InChIKey of 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
The InChIKey is ZXLIRSGZBXGEKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(23)11-17(14-7-5-4-6-8-14)19-20(24)16-10-9-15(22(2)3)12-18(16)26-21(19)25/h4-10,12,17,24H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one?
7-(dimethylamino)-4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.68, 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-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one is sourced from PubChem (CID 171393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).