[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate

C20H13BrN2O3 — CID 7377254

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C20H13BrN2O3/c21-15-10-8-14(9-11-15)19-23-22-18(26-19)12-25-20(24)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2
InChIKeyMGFURWBSIVXYFM-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.01
Rot. Bonds4

About [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate (PubChem CID 7377254) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
PubChem CID7377254
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C20H13BrN2O3/c21-15-10-8-14(9-11-15)19-23-22-18(26-19)12-25-20(24)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2
InChIKeyMGFURWBSIVXYFM-UHFFFAOYSA-N
XLogP5.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
CID 16523857
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate (CID 7377254) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate is O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc2ccccc12.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate?
The InChIKey is MGFURWBSIVXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-15-10-8-14(9-11-15)19-23-22-18(26-19)12-25-20(24)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 7377254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).