methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C26H21NO5 — CID 18230155

IUPACmethyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H21NO5/c1-30-23-13-11-19(12-14-23)25(28)22(16-27)15-21-5-3-4-6-24(21)32-17-18-7-9-20(10-8-18)26(29)31-2/h3-15H,17H2,1-2H3/b22-15+
InChIKeyHSCHEJMNGQBNRC-PXLXIMEGSA-N
MW427.46 g/mol
LogP4.85
Rot. Bonds8

About methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 18230155) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID18230155
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H21NO5/c1-30-23-13-11-19(12-14-23)25(28)22(16-27)15-21-5-3-4-6-24(21)32-17-18-7-9-20(10-8-18)26(29)31-2/h3-15H,17H2,1-2H3/b22-15+
InChIKeyHSCHEJMNGQBNRC-PXLXIMEGSA-N
XLogP4.85
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.85
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'}

Analyze methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2697363
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 18230155) is methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is HSCHEJMNGQBNRC-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H21NO5/c1-30-23-13-11-19(12-14-23)25(28)22(16-27)15-21-5-3-4-6-24(21)32-17-18-7-9-20(10-8-18)26(29)31-2/h3-15H,17H2,1-2H3/b22-15+.
What are the key properties of methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 18230155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).