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

C25H19NO4 — CID 19195097

IUPAC[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H19NO4/c1-2-29-24(27)22(17-26)15-18-7-6-10-23(16-18)30-25(28)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-16H,2H2,1H3/b22-15+
InChIKeyUGBCZXFIKBYSMK-PXLXIMEGSA-N
MW397.43 g/mol
LogP5.04
Rot. Bonds6

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

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate (PubChem CID 19195097) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
PubChem CID19195097
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H19NO4/c1-2-29-24(27)22(17-26)15-18-7-6-10-23(16-18)30-25(28)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-16H,2H2,1H3/b22-15+
InChIKeyUGBCZXFIKBYSMK-PXLXIMEGSA-N
XLogP5.04
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.04
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-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
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-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
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-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-phenylbenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate (CID 19195097) is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate?
The InChIKey is UGBCZXFIKBYSMK-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H19NO4/c1-2-29-24(27)22(17-26)15-18-7-6-10-23(16-18)30-25(28)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-16H,2H2,1H3/b22-15+.
What are the key properties of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate?
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate has a molecular weight of 397.43 g/mol, XLogP of 5.04, 6 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-phenylbenzoate is sourced from PubChem (CID 19195097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).