4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid

C17H16O4 — CID 82051081

IUPAC4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
SMILESCc1cc(Oc2ccccc2)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C17H16O4/c1-12-11-14(21-13-5-3-2-4-6-13)7-8-15(12)16(18)9-10-17(19)20/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyLNAGBMGCUXWWPH-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.83
Rot. Bonds6

About 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid

4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid (PubChem CID 82051081) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
PubChem CID82051081
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
SMILESCc1cc(Oc2ccccc2)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C17H16O4/c1-12-11-14(21-13-5-3-2-4-6-13)7-8-15(12)16(18)9-10-17(19)20/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyLNAGBMGCUXWWPH-UHFFFAOYSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051086
2-(diethylamino)-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051101
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
1-(2,4-dimethylphenyl)-2-(4-phenoxyphenoxy)ethanone
CID 2462834
(E)-4-(2-methyl-4-phenoxyphenyl)hex-3-enoic acid
CID 83958558
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
(2-methyl-4-phenoxyphenyl)-thiophen-2-ylmethanone
CID 82051105
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
5-oxo-5-(3-phenoxyphenyl)pentanoic acid
CID 11659220
3,5-dichloroaniline;2-methyl-4-phenoxybenzamide
CID 174930679

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid (CID 82051081) is 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid is Cc1cc(Oc2ccccc2)ccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid?
The InChIKey is LNAGBMGCUXWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12-11-14(21-13-5-3-2-4-6-13)7-8-15(12)16(18)9-10-17(19)20/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid?
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82051081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).