5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C19H18N2O3 — CID 126791199

IUPAC5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CC3OCCc4ccccc43)n2)c1
InChIInChI=1S/C19H18N2O3/c1-22-15-7-4-6-14(11-15)19-20-18(24-21-19)12-17-16-8-3-2-5-13(16)9-10-23-17/h2-8,11,17H,9-10,12H2,1H3
InChIKeyIEDUOYKIIYCKCW-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.60
Rot. Bonds4

About 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 126791199) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID126791199
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CC3OCCc4ccccc43)n2)c1
InChIInChI=1S/C19H18N2O3/c1-22-15-7-4-6-14(11-15)19-20-18(24-21-19)12-17-16-8-3-2-5-13(16)9-10-23-17/h2-8,11,17H,9-10,12H2,1H3
InChIKeyIEDUOYKIIYCKCW-UHFFFAOYSA-N
XLogP3.60
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483329
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 97110219
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 24573959
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9027429

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 126791199) is 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(CC3OCCc4ccccc43)n2)c1.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is IEDUOYKIIYCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-22-15-7-4-6-14(11-15)19-20-18(24-21-19)12-17-16-8-3-2-5-13(16)9-10-23-17/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 322.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126791199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).