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

C19H15N3O6 — CID 8605627

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N3O6/c1-26-16-5-3-2-4-13(16)8-11-18(23)27-12-17-20-21-19(28-17)14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+
InChIKeyCVIQMFALDAZWDM-DHZHZOJOSA-N
MW381.34 g/mol
LogP3.41
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8605627) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8605627
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N3O6/c1-26-16-5-3-2-4-13(16)8-11-18(23)27-12-17-20-21-19(28-17)14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+
InChIKeyCVIQMFALDAZWDM-DHZHZOJOSA-N
XLogP3.41
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 35790013
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 35779247
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6212241
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748297
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621859
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 4855681
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4785380
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8605627) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is CVIQMFALDAZWDM-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-26-16-5-3-2-4-13(16)8-11-18(23)27-12-17-20-21-19(28-17)14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 381.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).