1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate

C21H18N4O6 — CID 55391402

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C2CC2)c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18N4O6/c1-12(19-23-24-20(31-19)14-7-9-17(10-8-14)25(28)29)30-21(27)15-3-2-4-16(11-15)22-18(26)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,22,26)
InChIKeyCKMXKVXTYRMRFP-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.91
Rot. Bonds7

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 55391402) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate
PubChem CID55391402
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C2CC2)c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18N4O6/c1-12(19-23-24-20(31-19)14-7-9-17(10-8-14)25(28)29)30-21(27)15-3-2-4-16(11-15)22-18(26)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,22,26)
InChIKeyCKMXKVXTYRMRFP-UHFFFAOYSA-N
XLogP3.91
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
CID 45353761
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate (CID 55391402) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate is CC(OC(=O)c1cccc(NC(=O)C2CC2)c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is CKMXKVXTYRMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-12(19-23-24-20(31-19)14-7-9-17(10-8-14)25(28)29)30-21(27)15-3-2-4-16(11-15)22-18(26)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,22,26).
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 422.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 55391402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).