[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate

C26H20N2O8 — CID 4573484

IUPAC[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1ccc(COC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H20N2O8/c29-25(13-11-19-3-1-5-23(15-19)27(31)32)35-17-21-7-9-22(10-8-21)18-36-26(30)14-12-20-4-2-6-24(16-20)28(33)34/h1-16H,17-18H2
InChIKeyONKQXZKVZLVGQX-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.02
Rot. Bonds10

About [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate

[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 4573484) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
PubChem CID4573484
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1ccc(COC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H20N2O8/c29-25(13-11-19-3-1-5-23(15-19)27(31)32)35-17-21-7-9-22(10-8-21)18-36-26(30)14-12-20-4-2-6-24(16-20)28(33)34/h1-16H,17-18H2
InChIKeyONKQXZKVZLVGQX-UHFFFAOYSA-N
XLogP5.02
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.02
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

(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6212005
3-(3-nitrophenyl)prop-2-enamide
CID 692292
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate (CID 4573484) is [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)OCc1ccc(COC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ONKQXZKVZLVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8/c29-25(13-11-19-3-1-5-23(15-19)27(31)32)35-17-21-7-9-22(10-8-21)18-36-26(30)14-12-20-4-2-6-24(16-20)28(33)34/h1-16H,17-18H2.
What are the key properties of [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate?
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 488.45 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4573484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).