4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid

C19H20O4 — CID 118004977

IUPAC4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
SMILESCCc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-2-14-10-15(13-23-19(22)9-8-18(20)21)12-17(11-14)16-6-4-3-5-7-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,21)
InChIKeyYFUOJAUXJQRFMD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.82
Rot. Bonds7

About 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid

4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid (PubChem CID 118004977) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
PubChem CID118004977
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
SMILESCCc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-2-14-10-15(13-23-19(22)9-8-18(20)21)12-17(11-14)16-6-4-3-5-7-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,21)
InChIKeyYFUOJAUXJQRFMD-UHFFFAOYSA-N
XLogP3.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 134565187
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate
CID 144823143
4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
CID 118004580
(3-phenylphenyl)methyl propanoate
CID 67574989
benzyl butanoate;propanoic acid
CID 175271849
7-[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]-4-oxoheptanoic acid
CID 118004576
benzyl 4-oxoheptanoate
CID 172815327
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
dibenzyl 4-oxoheptanedioate
CID 14639376
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid (CID 118004977) is 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid is CCc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1.
What is the InChIKey of 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The InChIKey is YFUOJAUXJQRFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-14-10-15(13-23-19(22)9-8-18(20)21)12-17(11-14)16-6-4-3-5-7-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,21).
What are the key properties of 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118004977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).