2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid

C23H26O5 — CID 142986325

IUPAC2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1c(C)cc(/C=C/C(=O)c2ccccc2OC)cc1C)C(=O)O
InChIInChI=1S/C23H26O5/c1-6-23(4,22(25)26)28-21-15(2)13-17(14-16(21)3)11-12-19(24)18-9-7-8-10-20(18)27-5/h7-14H,6H2,1-5H3,(H,25,26)/b12-11+
InChIKeyKYENSKXMXZGBPC-VAWYXSNFSA-N
MW382.46 g/mol
LogP4.84
Rot. Bonds8

About 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid

2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid (PubChem CID 142986325) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
PubChem CID142986325
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1c(C)cc(/C=C/C(=O)c2ccccc2OC)cc1C)C(=O)O
InChIInChI=1S/C23H26O5/c1-6-23(4,22(25)26)28-21-15(2)13-17(14-16(21)3)11-12-19(24)18-9-7-8-10-20(18)27-5/h7-14H,6H2,1-5H3,(H,25,26)/b12-11+
InChIKeyKYENSKXMXZGBPC-VAWYXSNFSA-N
XLogP4.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 91141712
ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 142722211
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 89265803
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
2-(2-methoxy-4-methylphenoxy)-2-methylbutanoic acid
CID 114990557
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid (CID 142986325) is 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid is CCC(C)(Oc1c(C)cc(/C=C/C(=O)c2ccccc2OC)cc1C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid?
The InChIKey is KYENSKXMXZGBPC-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H26O5/c1-6-23(4,22(25)26)28-21-15(2)13-17(14-16(21)3)11-12-19(24)18-9-7-8-10-20(18)27-5/h7-14H,6H2,1-5H3,(H,25,26)/b12-11+.
What are the key properties of 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid?
2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 142986325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).