ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

C22H19NO5 — CID 19195283

IUPACethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C22H19NO5/c1-3-27-22(25)18(15-23)13-17-5-4-6-20(14-17)28-21(24)12-9-16-7-10-19(26-2)11-8-16/h4-14H,3H2,1-2H3/b12-9+,18-13+
InChIKeyBNEBAXDJNLELBK-HEMGCLFMSA-N
MW377.40 g/mol
LogP3.78
Rot. Bonds7

About ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 19195283) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID19195283
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C22H19NO5/c1-3-27-22(25)18(15-23)13-17-5-4-6-20(14-17)28-21(24)12-9-16-7-10-19(26-2)11-8-16/h4-14H,3H2,1-2H3/b12-9+,18-13+
InChIKeyBNEBAXDJNLELBK-HEMGCLFMSA-N
XLogP3.78
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
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

ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195446
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-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 19177699
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (CID 19195283) is ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is BNEBAXDJNLELBK-HEMGCLFMSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-27-22(25)18(15-23)13-17-5-4-6-20(14-17)28-21(24)12-9-16-7-10-19(26-2)11-8-16/h4-14H,3H2,1-2H3/b12-9+,18-13+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19195283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).