4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate

C22H20N2O8 — CID 54608364

IUPAC4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O8/c25-21(13-7-17-3-9-19(10-4-17)23(27)28)31-15-1-2-16-32-22(26)14-8-18-5-11-20(12-6-18)24(29)30/h3-14H,1-2,15-16H2/b13-7-,14-8+
InChIKeyJQNBUJKPUOPUCT-MFUUIURDSA-N
MW440.41 g/mol
LogP4.10
Rot. Bonds11

About 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate

4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 54608364) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID54608364
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O8/c25-21(13-7-17-3-9-19(10-4-17)23(27)28)31-15-1-2-16-32-22(26)14-8-18-5-11-20(12-6-18)24(29)30/h3-14H,1-2,15-16H2/b13-7-,14-8+
InChIKeyJQNBUJKPUOPUCT-MFUUIURDSA-N
XLogP4.10
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 74538778
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate (CID 54608364) is 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is JQNBUJKPUOPUCT-MFUUIURDSA-N. The full InChI is InChI=1S/C22H20N2O8/c25-21(13-7-17-3-9-19(10-4-17)23(27)28)31-15-1-2-16-32-22(26)14-8-18-5-11-20(12-6-18)24(29)30/h3-14H,1-2,15-16H2/b13-7-,14-8+.
What are the key properties of 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate?
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 440.41 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 54608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).