2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C22H22O6 — CID 137470407

IUPAC2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22O6/c1-13-9-15(10-14(2)20(13)28-22(3,4)21(24)25)5-7-17(23)16-6-8-18-19(11-16)27-12-26-18/h5-11H,12H2,1-4H3,(H,24,25)/b7-5+
InChIKeyWAADKWDFBYPRRF-FNORWQNLSA-N
MW382.41 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 137470407) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID137470407
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22O6/c1-13-9-15(10-14(2)20(13)28-22(3,4)21(24)25)5-7-17(23)16-6-8-18-19(11-16)27-12-26-18/h5-11H,12H2,1-4H3,(H,24,25)/b7-5+
InChIKeyWAADKWDFBYPRRF-FNORWQNLSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607236
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
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
CID 7947642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 137470407) is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is WAADKWDFBYPRRF-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-9-15(10-14(2)20(13)28-22(3,4)21(24)25)5-7-17(23)16-6-8-18-19(11-16)27-12-26-18/h5-11H,12H2,1-4H3,(H,24,25)/b7-5+.
What are the key properties of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 382.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 137470407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).