[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate

C20H18N2O5 — CID 19179553

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)COc1ccc(C)cc1
InChIInChI=1S/C20H18N2O5/c1-13-3-6-16(7-4-13)26-12-19(23)27-17-8-5-14(10-18(17)25-2)9-15(11-21)20(22)24/h3-10H,12H2,1-2H3,(H2,22,24)/b15-9+
InChIKeyQAZVAVMCTASYFM-OQLLNIDSSA-N
MW366.37 g/mol
LogP2.38
Rot. Bonds7

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate (PubChem CID 19179553) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
PubChem CID19179553
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)COc1ccc(C)cc1
InChIInChI=1S/C20H18N2O5/c1-13-3-6-16(7-4-13)26-12-19(23)27-17-8-5-14(10-18(17)25-2)9-15(11-21)20(22)24/h3-10H,12H2,1-2H3,(H2,22,24)/b15-9+
InChIKeyQAZVAVMCTASYFM-OQLLNIDSSA-N
XLogP2.38
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.38
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

methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19180348
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-tert-butylphenoxy)acetate
CID 19179927
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19180031
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate (CID 19179553) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate is COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)COc1ccc(C)cc1.
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The InChIKey is QAZVAVMCTASYFM-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-3-6-16(7-4-13)26-12-19(23)27-17-8-5-14(10-18(17)25-2)9-15(11-21)20(22)24/h3-10H,12H2,1-2H3,(H2,22,24)/b15-9+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate has a molecular weight of 366.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 19179553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).