[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate

C22H19ClN2O5 — CID 5059549

IUPAC[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H19ClN2O5/c1-3-10-25-22(27)16(13-24)11-15-4-9-19(20(12-15)28-2)30-21(26)14-29-18-7-5-17(23)6-8-18/h3-9,11-12H,1,10,14H2,2H3,(H,25,27)
InChIKeyVTHIICQDYNSNIB-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.54
Rot. Bonds9

About [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate (PubChem CID 5059549) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
PubChem CID5059549
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H19ClN2O5/c1-3-10-25-22(27)16(13-24)11-15-4-9-19(20(12-15)28-2)30-21(26)14-29-18-7-5-17(23)6-8-18/h3-9,11-12H,1,10,14H2,2H3,(H,25,27)
InChIKeyVTHIICQDYNSNIB-UHFFFAOYSA-N
XLogP3.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate with MolForge

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Related Compounds

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
CID 5059555
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 5059669
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[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] 2-(3-chlorophenoxy)acetate
CID 19179853
[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)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5056312
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate (CID 5059549) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is VTHIICQDYNSNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-3-10-25-22(27)16(13-24)11-15-4-9-19(20(12-15)28-2)30-21(26)14-29-18-7-5-17(23)6-8-18/h3-9,11-12H,1,10,14H2,2H3,(H,25,27).
What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate?
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 426.86 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 5059549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).