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

C26H24O4 — CID 7973176

IUPACmethyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C26H24O4/c1-18-8-14-23(19(2)16-18)24(27)15-13-21-6-4-5-7-25(21)30-17-20-9-11-22(12-10-20)26(28)29-3/h4-16H,17H2,1-3H3/b15-13+
InChIKeyZAGPMHJYWUBVIB-FYWRMAATSA-N
MW400.47 g/mol
LogP5.57
Rot. Bonds7

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

methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 7973176) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID7973176
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namemethyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C26H24O4/c1-18-8-14-23(19(2)16-18)24(27)15-13-21-6-4-5-7-25(21)30-17-20-9-11-22(12-10-20)26(28)29-3/h4-16H,17H2,1-3H3/b15-13+
InChIKeyZAGPMHJYWUBVIB-FYWRMAATSA-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-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174
methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3951980
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
4-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 10714433
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 7973176) is methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is ZAGPMHJYWUBVIB-FYWRMAATSA-N. The full InChI is InChI=1S/C26H24O4/c1-18-8-14-23(19(2)16-18)24(27)15-13-21-6-4-5-7-25(21)30-17-20-9-11-22(12-10-20)26(28)29-3/h4-16H,17H2,1-3H3/b15-13+.
What are the key properties of methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(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-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).