4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid

C20H18O5 — CID 144823163

IUPAC4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(C#Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H18O5/c21-13-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)14-25-20(24)12-11-19(22)23/h3-10,21H,11-14H2,(H,22,23)
InChIKeyIWRKSLXFVGWQKB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.49
Rot. Bonds6

About 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid

4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid (PubChem CID 144823163) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
PubChem CID144823163
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(C#Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H18O5/c21-13-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)14-25-20(24)12-11-19(22)23/h3-10,21H,11-14H2,(H,22,23)
InChIKeyIWRKSLXFVGWQKB-UHFFFAOYSA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
dibenzyl 4-oxoheptanedioate
CID 14639376
9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid
CID 102261494
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-O-amino 1-O-benzyl butanedioate
CID 54013080
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
4-oxo-4-[[4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]phenyl]methoxy]butanoic acid
CID 142744554

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid (CID 144823163) is 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCc1ccc(C#Cc2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is IWRKSLXFVGWQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c21-13-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)14-25-20(24)12-11-19(22)23/h3-10,21H,11-14H2,(H,22,23).
What are the key properties of 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid?
4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 144823163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).