5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole

C17H22N2O4 — CID 100614153

IUPAC5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc2c(c1)C[C@H](c1nc([C@H](C)OCC)no1)CO2
InChIInChI=1S/C17H22N2O4/c1-4-20-11(3)16-18-17(23-19-16)13-8-12-9-14(21-5-2)6-7-15(12)22-10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m0/s1
InChIKeyYULQEVQBLAFYEY-AAEUAGOBSA-N
MW318.37 g/mol
LogP3.28
Rot. Bonds6

About 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole

5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole (PubChem CID 100614153) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole
PubChem CID100614153
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc2c(c1)C[C@H](c1nc([C@H](C)OCC)no1)CO2
InChIInChI=1S/C17H22N2O4/c1-4-20-11(3)16-18-17(23-19-16)13-8-12-9-14(21-5-2)6-7-15(12)22-10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m0/s1
InChIKeyYULQEVQBLAFYEY-AAEUAGOBSA-N
XLogP3.28
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 100677731
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058
3-(1-ethoxyethyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911843
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
CID 79216885
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525481
3-(1-ethoxyethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103832351
3-(1-ethoxyethyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 64539424
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83201404
(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896181
1-[5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 106893117

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole (CID 100614153) is 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole is CCOc1ccc2c(c1)C[C@H](c1nc([C@H](C)OCC)no1)CO2.
What is the InChIKey of 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole?
The InChIKey is YULQEVQBLAFYEY-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-20-11(3)16-18-17(23-19-16)13-8-12-9-14(21-5-2)6-7-15(12)22-10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole?
5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole has a molecular weight of 318.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-6-ethoxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100614153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).