[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

C21H19N3O5 — CID 19211592

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O5/c1-2-3-12-23-20(25)16(14-22)13-15-8-10-17(11-9-15)29-21(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b16-13+
InChIKeyPYLAEDKDCLBQPT-DTQAZKPQSA-N
MW393.40 g/mol
LogP3.64
Rot. Bonds8

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (PubChem CID 19211592) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
PubChem CID19211592
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O5/c1-2-3-12-23-20(25)16(14-22)13-15-8-10-17(11-9-15)29-21(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b16-13+
InChIKeyPYLAEDKDCLBQPT-DTQAZKPQSA-N
XLogP3.64
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
CID 19212582
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 3134697
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19211149

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (CID 19211592) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The InChIKey is PYLAEDKDCLBQPT-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-3-12-23-20(25)16(14-22)13-15-8-10-17(11-9-15)29-21(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b16-13+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate has a molecular weight of 393.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 19211592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).