1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C24H22N2O6 — CID 42925743

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIInChI=1S/C24H22N2O6/c1-14-18-10-9-17(29-3)13-20(18)31-24(28)19(14)11-12-21(27)30-15(2)22-25-26-23(32-22)16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3
InChIKeyGFUXMBZCLICOGR-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.40
Rot. Bonds7

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 42925743) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID42925743
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIInChI=1S/C24H22N2O6/c1-14-18-10-9-17(29-3)13-20(18)31-24(28)19(14)11-12-21(27)30-15(2)22-25-26-23(32-22)16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3
InChIKeyGFUXMBZCLICOGR-UHFFFAOYSA-N
XLogP4.40
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-chlorophenyl)propanoate
CID 31012201
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46687489
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
N-methoxy-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 51272059
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 55459776

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 42925743) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OC(C)c3nnc(-c4ccccc4)o3)c(=O)oc2c1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is GFUXMBZCLICOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-14-18-10-9-17(29-3)13-20(18)31-24(28)19(14)11-12-21(27)30-15(2)22-25-26-23(32-22)16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 434.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 42925743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).