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

C24H23NO4 — CID 19195302

IUPACethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H23NO4/c1-4-28-24(27)21(16-25)14-19-6-5-7-22(15-19)29-23(26)13-10-18-8-11-20(12-9-18)17(2)3/h5-15,17H,4H2,1-3H3/b13-10+,21-14+
InChIKeyGDKPLSDCWGYISJ-XFSMVHDFSA-N
MW389.45 g/mol
LogP4.90
Rot. Bonds7

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

ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 19195302) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID19195302
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nameethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H23NO4/c1-4-28-24(27)21(16-25)14-19-6-5-7-22(15-19)29-23(26)13-10-18-8-11-20(12-9-18)17(2)3/h5-15,17H,4H2,1-3H3/b13-10+,21-14+
InChIKeyGDKPLSDCWGYISJ-XFSMVHDFSA-N
XLogP4.90
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
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-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (CID 19195302) is ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is GDKPLSDCWGYISJ-XFSMVHDFSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-28-24(27)21(16-25)14-19-6-5-7-22(15-19)29-23(26)13-10-18-8-11-20(12-9-18)17(2)3/h5-15,17H,4H2,1-3H3/b13-10+,21-14+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19195302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).