[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

C23H23ClN2O5 — CID 19217472

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C23H23ClN2O5/c1-15-10-20(11-16(2)22(15)24)30-14-21(27)31-19-6-4-17(5-7-19)12-18(13-25)23(28)26-8-9-29-3/h4-7,10-12H,8-9,14H2,1-3H3,(H,26,28)/b18-12+
InChIKeyVMWOXCATBQDGKR-LDADJPATSA-N
MW442.90 g/mol
LogP3.61
Rot. Bonds9

About [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (PubChem CID 19217472) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
PubChem CID19217472
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C23H23ClN2O5/c1-15-10-20(11-16(2)22(15)24)30-14-21(27)31-19-6-4-17(5-7-19)12-18(13-25)23(28)26-8-9-29-3/h4-7,10-12H,8-9,14H2,1-3H3,(H,26,28)/b18-12+
InChIKeyVMWOXCATBQDGKR-LDADJPATSA-N
XLogP3.61
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.61
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'}

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Related Compounds

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
CID 19217709
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-chlorophenoxy)acetate
CID 19179853
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 19211026
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175
[4-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4164754
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19217881
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (CID 19217472) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The InChIKey is VMWOXCATBQDGKR-LDADJPATSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-15-10-20(11-16(2)22(15)24)30-14-21(27)31-19-6-4-17(5-7-19)12-18(13-25)23(28)26-8-9-29-3/h4-7,10-12H,8-9,14H2,1-3H3,(H,26,28)/b18-12+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate has a molecular weight of 442.90 g/mol, XLogP of 3.61, 9 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-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19217472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).