[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate

C22H19N3O7 — CID 5059555

IUPAC[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H19N3O7/c1-3-10-24-22(27)16(13-23)11-15-4-9-19(20(12-15)30-2)32-21(26)14-31-18-7-5-17(6-8-18)25(28)29/h3-9,11-12H,1,10,14H2,2H3,(H,24,27)
InChIKeyQZFRCEBDZJUQIL-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.80
Rot. Bonds10

About [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate (PubChem CID 5059555) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
PubChem CID5059555
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H19N3O7/c1-3-10-24-22(27)16(13-23)11-15-4-9-19(20(12-15)30-2)32-21(26)14-31-18-7-5-17(6-8-18)25(28)29/h3-9,11-12H,1,10,14H2,2H3,(H,24,27)
InChIKeyQZFRCEBDZJUQIL-UHFFFAOYSA-N
XLogP2.80
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 5059669
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 5051965
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate (CID 5059555) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is QZFRCEBDZJUQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-3-10-24-22(27)16(13-23)11-15-4-9-19(20(12-15)30-2)32-21(26)14-31-18-7-5-17(6-8-18)25(28)29/h3-9,11-12H,1,10,14H2,2H3,(H,24,27).
What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate?
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 437.41 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 5059555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).