[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C26H30N2O5 — CID 19179624

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)ccc2C(C)C)c(OC)c1
InChIInChI=1S/C26H30N2O5/c1-6-11-28-26(30)20(15-27)13-19-8-10-22(24(14-19)31-5)33-25(29)16-32-23-12-18(4)7-9-21(23)17(2)3/h7-10,12-14,17H,6,11,16H2,1-5H3,(H,28,30)/b20-13+
InChIKeyONABMIFXSIFOFA-DEDYPNTBSA-N
MW450.54 g/mol
LogP4.54
Rot. Bonds10

About [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 19179624) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID19179624
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)ccc2C(C)C)c(OC)c1
InChIInChI=1S/C26H30N2O5/c1-6-11-28-26(30)20(15-27)13-19-8-10-22(24(14-19)31-5)33-25(29)16-32-23-12-18(4)7-9-21(23)17(2)3/h7-10,12-14,17H,6,11,16H2,1-5H3,(H,28,30)/b20-13+
InChIKeyONABMIFXSIFOFA-DEDYPNTBSA-N
XLogP4.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179623
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,5-dimethylphenoxy)acetate
CID 19178313
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 19179624) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)ccc2C(C)C)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is ONABMIFXSIFOFA-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-6-11-28-26(30)20(15-27)13-19-8-10-22(24(14-19)31-5)33-25(29)16-32-23-12-18(4)7-9-21(23)17(2)3/h7-10,12-14,17H,6,11,16H2,1-5H3,(H,28,30)/b20-13+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 450.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19179624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).