2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid

C20H20O5 — CID 54263383

IUPAC2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
SMILESCc1cc(C=CC(=O)COc2ccc(CC(=O)O)cc2)cc(C)c1O
InChIInChI=1S/C20H20O5/c1-13-9-16(10-14(2)20(13)24)3-6-17(21)12-25-18-7-4-15(5-8-18)11-19(22)23/h3-10,24H,11-12H2,1-2H3,(H,22,23)
InChIKeyRFBJWPXQGFIKBX-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid

2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid (PubChem CID 54263383) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
PubChem CID54263383
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
SMILESCc1cc(C=CC(=O)COc2ccc(CC(=O)O)cc2)cc(C)c1O
InChIInChI=1S/C20H20O5/c1-13-9-16(10-14(2)20(13)24)3-6-17(21)12-25-18-7-4-15(5-8-18)11-19(22)23/h3-10,24H,11-12H2,1-2H3,(H,22,23)
InChIKeyRFBJWPXQGFIKBX-UHFFFAOYSA-N
XLogP3.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
CID 15020307
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
2-[4-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 43309389
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 24561750
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid (CID 54263383) is 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid is Cc1cc(C=CC(=O)COc2ccc(CC(=O)O)cc2)cc(C)c1O.
What is the InChIKey of 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid?
The InChIKey is RFBJWPXQGFIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-13-9-16(10-14(2)20(13)24)3-6-17(21)12-25-18-7-4-15(5-8-18)11-19(22)23/h3-10,24H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid?
2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid is sourced from PubChem (CID 54263383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).