ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate

C22H21NO6 — CID 19204004

IUPACethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2cccc(OC)c2)c1
InChIInChI=1S/C22H21NO6/c1-4-27-22(25)17(14-23)11-16-7-5-9-19(12-16)29-21(24)15(2)28-20-10-6-8-18(13-20)26-3/h5-13,15H,4H2,1-3H3/b17-11+
InChIKeyBAVAMWYOBVKCSU-GZTJUZNOSA-N
MW395.41 g/mol
LogP3.54
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate (PubChem CID 19204004) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
PubChem CID19204004
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2cccc(OC)c2)c1
InChIInChI=1S/C22H21NO6/c1-4-27-22(25)17(14-23)11-16-7-5-9-19(12-16)29-21(24)15(2)28-20-10-6-8-18(13-20)26-3/h5-13,15H,4H2,1-3H3/b17-11+
InChIKeyBAVAMWYOBVKCSU-GZTJUZNOSA-N
XLogP3.54
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19194813
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate (CID 19204004) is ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2cccc(OC)c2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate?
The InChIKey is BAVAMWYOBVKCSU-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-27-22(25)17(14-23)11-16-7-5-9-19(12-16)29-21(24)15(2)28-20-10-6-8-18(13-20)26-3/h5-13,15H,4H2,1-3H3/b17-11+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate has a molecular weight of 395.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19204004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).