ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate

C14H14N2O4 — CID 115960744

IUPACethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2COc3ccccc3C2)o1
InChIInChI=1S/C14H14N2O4/c1-2-18-14(17)13-16-15-12(20-13)10-7-9-5-3-4-6-11(9)19-8-10/h3-6,10H,2,7-8H2,1H3
InChIKeyRWNDBWALEVZJNP-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.97
Rot. Bonds3

About ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960744) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960744
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2COc3ccccc3C2)o1
InChIInChI=1S/C14H14N2O4/c1-2-18-14(17)13-16-15-12(20-13)10-7-9-5-3-4-6-11(9)19-8-10/h3-6,10H,2,7-8H2,1H3
InChIKeyRWNDBWALEVZJNP-UHFFFAOYSA-N
XLogP1.97
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63590004
ethyl 2-amino-4-(3,4-dihydro-2H-chromen-3-yl)thiophene-3-carboxylate
CID 139391406
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623423
ethyl 2-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623424
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
N-[2-[5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 63589115
ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
CID 65403837
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 171632579
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate (CID 115960744) is ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C2COc3ccccc3C2)o1.
What is the InChIKey of ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RWNDBWALEVZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-18-14(17)13-16-15-12(20-13)10-7-9-5-3-4-6-11(9)19-8-10/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).