[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate

C23H24N2O4 — CID 19211001

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H24N2O4/c1-4-5-12-25-22(26)19(15-24)13-17-8-11-20(21(14-17)28-3)29-23(27)18-9-6-16(2)7-10-18/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b19-13+
InChIKeyUEXRUGZIVZNDAN-CPNJWEJPSA-N
MW392.46 g/mol
LogP4.05
Rot. Bonds8

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 19211001) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID19211001
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H24N2O4/c1-4-5-12-25-22(26)19(15-24)13-17-8-11-20(21(14-17)28-3)29-23(27)18-9-6-16(2)7-10-18/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b19-13+
InChIKeyUEXRUGZIVZNDAN-CPNJWEJPSA-N
XLogP4.05
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': '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-propan-2-ylbenzoate
CID 2071964
[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] 4-nitrobenzoate
CID 19182188
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 19219679
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate (CID 19211001) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is UEXRUGZIVZNDAN-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-5-12-25-22(26)19(15-24)13-17-8-11-20(21(14-17)28-3)29-23(27)18-9-6-16(2)7-10-18/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b19-13+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 392.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 19211001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).