ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate

C20H16N2O6 — CID 3462367

IUPACethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-2-27-19(23)13-28-18-9-4-3-6-14(18)10-16(12-21)20(24)15-7-5-8-17(11-15)22(25)26/h3-11H,2,13H2,1H3
InChIKeyNGENPYHDVATOGJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.33
Rot. Bonds8

About ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate

ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 3462367) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID3462367
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Nameethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-2-27-19(23)13-28-18-9-4-3-6-14(18)10-16(12-21)20(24)15-7-5-8-17(11-15)22(25)26/h3-11H,2,13H2,1H3
InChIKeyNGENPYHDVATOGJ-UHFFFAOYSA-N
XLogP3.33
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(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-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
CID 2821204
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 21381775
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate (CID 3462367) is ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate is CCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is NGENPYHDVATOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-2-27-19(23)13-28-18-9-4-3-6-14(18)10-16(12-21)20(24)15-7-5-8-17(11-15)22(25)26/h3-11H,2,13H2,1H3.
What are the key properties of ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 380.36 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 3462367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).