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

C24H26N2O5 — CID 19217374

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2OCC)cc1
InChIInChI=1S/C24H26N2O5/c1-3-5-14-26-24(28)19(16-25)15-18-10-12-20(13-11-18)31-23(27)17-30-22-9-7-6-8-21(22)29-4-2/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,28)/b19-15+
InChIKeyDLMYQRGQXRRTOG-XDJHFCHBSA-N
MW422.48 g/mol
LogP3.89
Rot. Bonds11

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

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate (PubChem CID 19217374) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
PubChem CID19217374
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2OCC)cc1
InChIInChI=1S/C24H26N2O5/c1-3-5-14-26-24(28)19(16-25)15-18-10-12-20(13-11-18)31-23(27)17-30-22-9-7-6-8-21(22)29-4-2/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,28)/b19-15+
InChIKeyDLMYQRGQXRRTOG-XDJHFCHBSA-N
XLogP3.89
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.89
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19217881
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
CID 19217709
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 19211592
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19212219
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19217472
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate (CID 19217374) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2OCC)cc1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate?
The InChIKey is DLMYQRGQXRRTOG-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-5-14-26-24(28)19(16-25)15-18-10-12-20(13-11-18)31-23(27)17-30-22-9-7-6-8-21(22)29-4-2/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,28)/b19-15+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate has a molecular weight of 422.48 g/mol, XLogP of 3.89, 11 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-(2-ethoxyphenoxy)acetate is sourced from PubChem (CID 19217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).