[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate

C21H19N3O6 — CID 19182188

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C21H19N3O6/c1-3-10-23-20(25)16(13-22)11-14-4-9-18(19(12-14)29-2)30-21(26)15-5-7-17(8-6-15)24(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)/b16-11+
InChIKeyHACLOBVUSDFKMD-LFIBNONCSA-N
MW409.40 g/mol
LogP3.26
Rot. Bonds8

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

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 19182188) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID19182188
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C21H19N3O6/c1-3-10-23-20(25)16(13-22)11-14-4-9-18(19(12-14)29-2)30-21(26)15-5-7-17(8-6-15)24(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)/b16-11+
InChIKeyHACLOBVUSDFKMD-LFIBNONCSA-N
XLogP3.26
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-propan-2-ylbenzoate
CID 2071964
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 5051965
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
[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] 2-(2-methoxyphenoxy)acetate
CID 19180015

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 19182188) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is HACLOBVUSDFKMD-LFIBNONCSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-3-10-23-20(25)16(13-22)11-14-4-9-18(19(12-14)29-2)30-21(26)15-5-7-17(8-6-15)24(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)/b16-11+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 409.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 19182188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).