[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

C20H17NO4 — CID 19195053

IUPAC[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H17NO4/c1-3-24-19(22)17(13-21)11-15-5-4-6-18(12-15)25-20(23)16-9-7-14(2)8-10-16/h4-12H,3H2,1-2H3/b17-11+
InChIKeySHDCCWBITSLAPP-GZTJUZNOSA-N
MW335.36 g/mol
LogP3.68
Rot. Bonds5

About [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 19195053) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID19195053
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H17NO4/c1-3-24-19(22)17(13-21)11-15-5-4-6-18(12-15)25-20(23)16-9-7-14(2)8-10-16/h4-12H,3H2,1-2H3/b17-11+
InChIKeySHDCCWBITSLAPP-GZTJUZNOSA-N
XLogP3.68
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.68
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

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
CID 19197504
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
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-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 19195053) is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is SHDCCWBITSLAPP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-24-19(22)17(13-21)11-15-5-4-6-18(12-15)25-20(23)16-9-7-14(2)8-10-16/h4-12H,3H2,1-2H3/b17-11+.
What are the key properties of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 335.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19195053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).