3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole

C19H17ClN2O4 — CID 71899929

IUPAC3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3cc(Cl)c4c(c3)OCCCO4)cc2)no1
InChIInChI=1S/C19H17ClN2O4/c1-12-21-19(22-26-12)14-3-5-15(6-4-14)25-11-13-9-16(20)18-17(10-13)23-7-2-8-24-18/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyCGLWLOSKYFEUIB-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.44
Rot. Bonds4

About 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole

3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 71899929) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID71899929
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3cc(Cl)c4c(c3)OCCCO4)cc2)no1
InChIInChI=1S/C19H17ClN2O4/c1-12-21-19(22-26-12)14-3-5-15(6-4-14)25-11-13-9-16(20)18-17(10-13)23-7-2-8-24-18/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyCGLWLOSKYFEUIB-UHFFFAOYSA-N
XLogP4.44
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
CID 17436419
5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 51202671
3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]benzamide
CID 55631453
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55501738
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 86808315
6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]
CID 154015424
2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
CID 59516855
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55445995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole (CID 71899929) is 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2ccc(OCc3cc(Cl)c4c(c3)OCCCO4)cc2)no1.
What is the InChIKey of 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is CGLWLOSKYFEUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-12-21-19(22-26-12)14-3-5-15(6-4-14)25-11-13-9-16(20)18-17(10-13)23-7-2-8-24-18/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 372.81 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 71899929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).