[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C21H19N3O5 — CID 42944836

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCc1noc(-c2ccc(C(=O)OCC(=O)NC3CCOc4ccccc43)cc2)n1
InChIInChI=1S/C21H19N3O5/c1-13-22-20(29-24-13)14-6-8-15(9-7-14)21(26)28-12-19(25)23-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,23,25)
InChIKeyCGLVPOVIFXOPEZ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.84
Rot. Bonds5

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 42944836) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID42944836
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCc1noc(-c2ccc(C(=O)OCC(=O)NC3CCOc4ccccc43)cc2)n1
InChIInChI=1S/C21H19N3O5/c1-13-22-20(29-24-13)14-6-8-15(9-7-14)21(26)28-12-19(25)23-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,23,25)
InChIKeyCGLVPOVIFXOPEZ-UHFFFAOYSA-N
XLogP2.84
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 39968423
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 46609435
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517172
N-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 18193148

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 42944836) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is Cc1noc(-c2ccc(C(=O)OCC(=O)NC3CCOc4ccccc43)cc2)n1.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is CGLVPOVIFXOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-22-20(29-24-13)14-6-8-15(9-7-14)21(26)28-12-19(25)23-17-10-11-27-18-5-3-2-4-16(17)18/h2-9,17H,10-12H2,1H3,(H,23,25).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 393.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 42944836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).