1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

C19H19N3O5 — CID 4202652

IUPAC1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(CC2(C)OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C19H19N3O5/c1-13(23)21-19(2,12-14-4-10-17(26-3)11-5-14)27-18(20-21)15-6-8-16(9-7-15)22(24)25/h4-11H,12H2,1-3H3
InChIKeySGSRFPCIGOELAX-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 4202652) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID4202652
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(CC2(C)OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C19H19N3O5/c1-13(23)21-19(2,12-14-4-10-17(26-3)11-5-14)27-18(20-21)15-6-8-16(9-7-15)22(24)25/h4-11H,12H2,1-3H3
InChIKeySGSRFPCIGOELAX-UHFFFAOYSA-N
XLogP3.10
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[5-(4-Methoxy-phenyl)-3-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3125610
1-[2-[(4-Methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 3641147
6-(4-methoxyphenyl)-2-(3-nitrobenzyl)pyridazin-3(2H)-one
CID 4051071
3-{2-[4-(4-Nitro-benzyloxy)-phenyl]-5-oxo-5,6-dihydro-[1,3,4]oxadiazin-4-yl}-propionitrile
CID 14953542
1-[3-(4-Methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2885309
(E)-4-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]pent-3-en-2-one
CID 5724255
1-[(3R,3aR)-3-(4-methoxyphenyl)-8-nitro-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 16204015
4-[3-(4-Methoxy-phenyl)-5-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-4-oxo-butyric acid
CID 2886696
1-[5-(4-Methoxyphenyl)-4-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3263302
6-(4-methoxyphenyl)-2-(4-nitrobenzyl)pyridazin-3(2H)-one
CID 4051069
3-{5-[4-(4-Nitro-benzyloxy)-phenyl]-2-oxo-[1,3,4]oxadiazol-3-yl}-propionitrile
CID 14953521
1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 15288658

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 4202652) is 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(CC2(C)OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is SGSRFPCIGOELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13(23)21-19(2,12-14-4-10-17(26-3)11-5-14)27-18(20-21)15-6-8-16(9-7-15)22(24)25/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 369.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 4202652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).