N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

C20H19NO4 — CID 6229351

IUPACN-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCc1c(CCC(=O)NCc2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)
InChIKeyAGTZTXGFEZHYRV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.06
Rot. Bonds5

About N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 6229351) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID6229351
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC NameN-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCc1c(CCC(=O)NCc2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)
InChIKeyAGTZTXGFEZHYRV-UHFFFAOYSA-N
XLogP3.06
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 6229351) is N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide is Cc1c(CCC(=O)NCc2ccccc2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is AGTZTXGFEZHYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23).
What are the key properties of N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 337.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 6229351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).