[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate

C27H31BrN2O5 — CID 19219679

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(CC)cc2Br)c(OC)c1
InChIInChI=1S/C27H31BrN2O5/c1-4-6-13-30-27(32)21(18-29)15-20-10-12-24(25(17-20)33-3)35-26(31)8-7-14-34-23-11-9-19(5-2)16-22(23)28/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,30,32)/b21-15+
InChIKeyXIWFWEFWSRUXOI-RCCKNPSSSA-N
MW543.46 g/mol
LogP5.61
Rot. Bonds13

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

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate (PubChem CID 19219679) has the molecular formula C27H31BrN2O5 and a molecular weight of 543.46 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
PubChem CID19219679
Molecular FormulaC27H31BrN2O5
Molecular Weight543.46 g/mol
Exact Mass542.14
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(CC)cc2Br)c(OC)c1
InChIInChI=1S/C27H31BrN2O5/c1-4-6-13-30-27(32)21(18-29)15-20-10-12-24(25(17-20)33-3)35-26(31)8-7-14-34-23-11-9-19(5-2)16-22(23)28/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,30,32)/b21-15+
InChIKeyXIWFWEFWSRUXOI-RCCKNPSSSA-N
XLogP5.61
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 55.61
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'}

Analyze [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 19237117
[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] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19206404
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate (CID 19219679) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(CC)cc2Br)c(OC)c1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The InChIKey is XIWFWEFWSRUXOI-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H31BrN2O5/c1-4-6-13-30-27(32)21(18-29)15-20-10-12-24(25(17-20)33-3)35-26(31)8-7-14-34-23-11-9-19(5-2)16-22(23)28/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,30,32)/b21-15+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate has a molecular weight of 543.46 g/mol, XLogP of 5.61, 13 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]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate is sourced from PubChem (CID 19219679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).