1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol

C19H13BrN2O3 — CID 142449917

IUPAC1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol
SMILESCOc1cc(Br)ccc1-c1nnc(-c2c(O)ccc3ccccc23)o1
InChIInChI=1S/C19H13BrN2O3/c1-24-16-10-12(20)7-8-14(16)18-21-22-19(25-18)17-13-5-3-2-4-11(13)6-9-15(17)23/h2-10,23H,1H3
InChIKeyCFYYXHYKCBKQNT-UHFFFAOYSA-N
MW397.23 g/mol
LogP5.03
Rot. Bonds3

About 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol

1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol (PubChem CID 142449917) has the molecular formula C19H13BrN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol
PubChem CID142449917
Molecular FormulaC19H13BrN2O3
Molecular Weight397.23 g/mol
Exact Mass396.01
IUPAC Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol
SMILESCOc1cc(Br)ccc1-c1nnc(-c2c(O)ccc3ccccc23)o1
InChIInChI=1S/C19H13BrN2O3/c1-24-16-10-12(20)7-8-14(16)18-21-22-19(25-18)17-13-5-3-2-4-11(13)6-9-15(17)23/h2-10,23H,1H3
InChIKeyCFYYXHYKCBKQNT-UHFFFAOYSA-N
XLogP5.03
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.23
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol?
The IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol (CID 142449917) is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol?
The canonical SMILES for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol is COc1cc(Br)ccc1-c1nnc(-c2c(O)ccc3ccccc23)o1.
What is the InChIKey of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol?
The InChIKey is CFYYXHYKCBKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3/c1-24-16-10-12(20)7-8-14(16)18-21-22-19(25-18)17-13-5-3-2-4-11(13)6-9-15(17)23/h2-10,23H,1H3.
What are the key properties of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol?
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol has a molecular weight of 397.23 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-ol is sourced from PubChem (CID 142449917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).