2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C18H17N3O7 — CID 7434113

IUPAC2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(COc3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIInChI=1S/C18H17N3O7/c1-24-14-8-11(9-15(25-2)17(14)26-3)18-20-19-16(28-18)10-27-13-7-5-4-6-12(13)21(22)23/h4-9H,10H2,1-3H3
InChIKeyMKBOCEQPKYBIHH-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.25
Rot. Bonds8

About 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 7434113) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID7434113
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(COc3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIInChI=1S/C18H17N3O7/c1-24-14-8-11(9-15(25-2)17(14)26-3)18-20-19-16(28-18)10-27-13-7-5-4-6-12(13)21(22)23/h4-9H,10H2,1-3H3
InChIKeyMKBOCEQPKYBIHH-UHFFFAOYSA-N
XLogP3.25
TPSA118.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 7680960
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
2-(2-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,3,4-oxadiazole
CID 7894357
2-[(2,5-dichlorophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7431819
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-naphthalen-1-yl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2517988
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-3-carboxylate
CID 7372505
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 7434113) is 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(COc3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC.
What is the InChIKey of 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is MKBOCEQPKYBIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-24-14-8-11(9-15(25-2)17(14)26-3)18-20-19-16(28-18)10-27-13-7-5-4-6-12(13)21(22)23/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 387.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7434113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).