methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate

C21H18O5 — CID 90455248

IUPACmethyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)CO)cc2)cc1
InChIInChI=1S/C21H18O5/c1-26-21(25)18-10-4-16(5-11-18)7-13-19(23)12-6-15-2-8-17(9-3-15)20(24)14-22/h2-13,22H,14H2,1H3/b12-6+,13-7+
InChIKeyHCKSNUMSFHAYQU-PWHKKFIBSA-N
MW350.37 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate

methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate (PubChem CID 90455248) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
PubChem CID90455248
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namemethyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)CO)cc2)cc1
InChIInChI=1S/C21H18O5/c1-26-21(25)18-10-4-16(5-11-18)7-13-19(23)12-6-15-2-8-17(9-3-15)20(24)14-22/h2-13,22H,14H2,1H3/b12-6+,13-7+
InChIKeyHCKSNUMSFHAYQU-PWHKKFIBSA-N
XLogP2.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate?
The IUPAC name of methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate (CID 90455248) is methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate.
What is the SMILES notation for methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate?
The canonical SMILES for methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)CO)cc2)cc1.
What is the InChIKey of methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate?
The InChIKey is HCKSNUMSFHAYQU-PWHKKFIBSA-N. The full InChI is InChI=1S/C21H18O5/c1-26-21(25)18-10-4-16(5-11-18)7-13-19(23)12-6-15-2-8-17(9-3-15)20(24)14-22/h2-13,22H,14H2,1H3/b12-6+,13-7+.
What are the key properties of methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate?
methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate has a molecular weight of 350.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate is sourced from PubChem (CID 90455248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).