[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate

C22H19N3O6 — CID 5051965

IUPAC[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C22H19N3O6/c1-4-9-24-21(26)17(13-23)11-15-5-8-19(20(12-15)30-3)31-22(27)16-6-7-18(25(28)29)14(2)10-16/h4-8,10-12H,1,9H2,2-3H3,(H,24,26)
InChIKeyQPAWCQJYXYPBNB-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.34
Rot. Bonds8

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

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate (PubChem CID 5051965) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
PubChem CID5051965
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C22H19N3O6/c1-4-9-24-21(26)17(13-23)11-15-5-8-19(20(12-15)30-3)31-22(27)16-6-7-18(25(28)29)14(2)10-16/h4-8,10-12H,1,9H2,2-3H3,(H,24,26)
InChIKeyQPAWCQJYXYPBNB-UHFFFAOYSA-N
XLogP3.34
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 19181897
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
CID 5059555
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5056312

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate (CID 5051965) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate?
The InChIKey is QPAWCQJYXYPBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-4-9-24-21(26)17(13-23)11-15-5-8-19(20(12-15)30-3)31-22(27)16-6-7-18(25(28)29)14(2)10-16/h4-8,10-12H,1,9H2,2-3H3,(H,24,26).
What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate?
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 421.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 5051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).