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

C21H22O6 — CID 11485512

IUPAC2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22O6/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-7-17(23)16-11-15(22)6-8-18(16)24/h5-11,22,24H,1-4H3,(H,25,26)/b7-5+
InChIKeyQZLPTPIXQXTAPV-FNORWQNLSA-N
MW370.40 g/mol
LogP3.85
Rot. Bonds6

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

2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 11485512) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID11485512
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22O6/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-7-17(23)16-11-15(22)6-8-18(16)24/h5-11,22,24H,1-4H3,(H,25,26)/b7-5+
InChIKeyQZLPTPIXQXTAPV-FNORWQNLSA-N
XLogP3.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562705
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599782
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407
2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599789
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 11485512) is 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is QZLPTPIXQXTAPV-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22O6/c1-12-9-14(10-13(2)19(12)27-21(3,4)20(25)26)5-7-17(23)16-11-15(22)6-8-18(16)24/h5-11,22,24H,1-4H3,(H,25,26)/b7-5+.
What are the key properties of 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11485512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).