4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid

C18H18O5 — CID 67548633

IUPAC4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
SMILESCC(C)(Oc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O5/c1-18(2,17(21)22-12-13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)16(19)20/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyHVFKHPWHZSOONI-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.29
Rot. Bonds6

About 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid

4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid (PubChem CID 67548633) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
PubChem CID67548633
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
SMILESCC(C)(Oc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O5/c1-18(2,17(21)22-12-13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)16(19)20/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyHVFKHPWHZSOONI-UHFFFAOYSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
4-phenylmethoxybenzoic acid
CID 68896574
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid?
The IUPAC name of 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid (CID 67548633) is 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid?
The canonical SMILES for 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid is CC(C)(Oc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid?
The InChIKey is HVFKHPWHZSOONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-18(2,17(21)22-12-13-6-4-3-5-7-13)23-15-10-8-14(9-11-15)16(19)20/h3-11H,12H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid?
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid is sourced from PubChem (CID 67548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).