2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile

C24H15N3O4 — CID 21381707

IUPAC2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15N3O4/c25-14-19-7-1-2-8-20(19)16-31-23-11-4-3-6-17(23)12-21(15-26)24(28)18-9-5-10-22(13-18)27(29)30/h1-13H,16H2/b21-12+
InChIKeySDHJSQQGQFOXJR-CIAFOILYSA-N
MW409.40 g/mol
LogP4.84
Rot. Bonds7

About 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile

2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile (PubChem CID 21381707) has the molecular formula C24H15N3O4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
PubChem CID21381707
Molecular FormulaC24H15N3O4
Molecular Weight409.40 g/mol
Exact Mass409.11
IUPAC Name2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15N3O4/c25-14-19-7-1-2-8-20(19)16-31-23-11-4-3-6-17(23)12-21(15-26)24(28)18-9-5-10-22(13-18)27(29)30/h1-13H,16H2/b21-12+
InChIKeySDHJSQQGQFOXJR-CIAFOILYSA-N
XLogP4.84
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845
(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile (CID 21381707) is 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile is N#C/C(=C\c1ccccc1OCc1ccccc1C#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile?
The InChIKey is SDHJSQQGQFOXJR-CIAFOILYSA-N. The full InChI is InChI=1S/C24H15N3O4/c25-14-19-7-1-2-8-20(19)16-31-23-11-4-3-6-17(23)12-21(15-26)24(28)18-9-5-10-22(13-18)27(29)30/h1-13H,16H2/b21-12+.
What are the key properties of 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile?
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile has a molecular weight of 409.40 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21381707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).