methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C23H17N3O6 — CID 2650274

IUPACmethyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nnc(-c3ccc(COc4ccccc4)cc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O6/c1-30-23(27)18-11-17(12-19(13-18)26(28)29)22-25-24-21(32-22)16-9-7-15(8-10-16)14-31-20-5-3-2-4-6-20/h2-13H,14H2,1H3
InChIKeyPZORMDSMNJCQTG-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.68
Rot. Bonds7

About methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 2650274) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID2650274
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Namemethyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nnc(-c3ccc(COc4ccccc4)cc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O6/c1-30-23(27)18-11-17(12-19(13-18)26(28)29)22-25-24-21(32-22)16-9-7-15(8-10-16)14-31-20-5-3-2-4-6-20/h2-13H,14H2,1H3
InChIKeyPZORMDSMNJCQTG-UHFFFAOYSA-N
XLogP4.68
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
CID 5000417
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
CID 46825417
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 19542172
4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
CID 102044178
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 4308541
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 2650274) is methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cc(-c2nnc(-c3ccc(COc4ccccc4)cc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is PZORMDSMNJCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-30-23(27)18-11-17(12-19(13-18)26(28)29)22-25-24-21(32-22)16-9-7-15(8-10-16)14-31-20-5-3-2-4-6-20/h2-13H,14H2,1H3.
What are the key properties of methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 431.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 2650274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).