2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

C21H24O4 — CID 54076744

IUPAC2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1-c1cc(CCC(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C21H24O4/c1-14-7-5-6-8-16(14)18-13-15(9-11-17(18)20(23)24)10-12-19(22)25-21(2,3)4/h5-9,11,13H,10,12H2,1-4H3,(H,23,24)
InChIKeyMKGBJFGEDWOSEJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.63
Rot. Bonds5

About 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (PubChem CID 54076744) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
PubChem CID54076744
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1-c1cc(CCC(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C21H24O4/c1-14-7-5-6-8-16(14)18-13-15(9-11-17(18)20(23)24)10-12-19(22)25-21(2,3)4/h5-9,11,13H,10,12H2,1-4H3,(H,23,24)
InChIKeyMKGBJFGEDWOSEJ-UHFFFAOYSA-N
XLogP4.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 22014377
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 59377189
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (CID 54076744) is 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is Cc1ccccc1-c1cc(CCC(=O)OC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The InChIKey is MKGBJFGEDWOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14-7-5-6-8-16(14)18-13-15(9-11-17(18)20(23)24)10-12-19(22)25-21(2,3)4/h5-9,11,13H,10,12H2,1-4H3,(H,23,24).
What are the key properties of 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 54076744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).