methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C26H24O4 — CID 7973174

IUPACmethyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H24O4/c1-18-4-14-24(19(2)16-18)25(27)15-9-20-7-12-23(13-8-20)30-17-21-5-10-22(11-6-21)26(28)29-3/h4-16H,17H2,1-3H3/b15-9+
InChIKeyHOBDRYWLEIBVTD-OQLLNIDSSA-N
MW400.47 g/mol
LogP5.57
Rot. Bonds7

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

methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 7973174) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID7973174
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namemethyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H24O4/c1-18-4-14-24(19(2)16-18)25(27)15-9-20-7-12-23(13-8-20)30-17-21-5-10-22(11-6-21)26(28)29-3/h4-16H,17H2,1-3H3/b15-9+
InChIKeyHOBDRYWLEIBVTD-OQLLNIDSSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973176
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177
methyl 4-[[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3978163
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2,4-dimethylbenzohydrazide
CID 9276376
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 7973174) is methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is HOBDRYWLEIBVTD-OQLLNIDSSA-N. The full InChI is InChI=1S/C26H24O4/c1-18-4-14-24(19(2)16-18)25(27)15-9-20-7-12-23(13-8-20)30-17-21-5-10-22(11-6-21)26(28)29-3/h4-16H,17H2,1-3H3/b15-9+.
What are the key properties of methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 400.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7973174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).