[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate

C22H24N2O5 — CID 11502933

IUPAC[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
SMILESCCOc1cc(/C(=C/C#N)c2ccc(OC)c(OC(=O)C(C)N)c2)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-5-28-20-12-15(6-8-18(20)26-3)17(10-11-23)16-7-9-19(27-4)21(13-16)29-22(25)14(2)24/h6-10,12-14H,5,24H2,1-4H3/b17-10-
InChIKeyARCWEVSTONGWAK-YVLHZVERSA-N
MW396.44 g/mol
LogP3.31
Rot. Bonds8

About [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate

[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate (PubChem CID 11502933) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate.

Molecular Properties

Compound Name[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
PubChem CID11502933
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
SMILESCCOc1cc(/C(=C/C#N)c2ccc(OC)c(OC(=O)C(C)N)c2)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-5-28-20-12-15(6-8-18(20)26-3)17(10-11-23)16-7-9-19(27-4)21(13-16)29-22(25)14(2)24/h6-10,12-14H,5,24H2,1-4H3/b17-10-
InChIKeyARCWEVSTONGWAK-YVLHZVERSA-N
XLogP3.31
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-amino-3-methylbutanoate;hydrochloride
CID 11684035
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 143199007
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
1-[5-[(E)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl]-3-[hydroxy(phenyl)methyl]urea
CID 70327166
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate?
The IUPAC name of [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate (CID 11502933) is [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate.
What is the SMILES notation for [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate?
The canonical SMILES for [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate is CCOc1cc(/C(=C/C#N)c2ccc(OC)c(OC(=O)C(C)N)c2)ccc1OC.
What is the InChIKey of [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate?
The InChIKey is ARCWEVSTONGWAK-YVLHZVERSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-28-20-12-15(6-8-18(20)26-3)17(10-11-23)16-7-9-19(27-4)21(13-16)29-22(25)14(2)24/h6-10,12-14H,5,24H2,1-4H3/b17-10-.
What are the key properties of [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate?
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate has a molecular weight of 396.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate is sourced from PubChem (CID 11502933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).