2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid

C21H24O4 — CID 58156966

IUPAC2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid
SMILESCc1cc(OCC(=O)Cc2cccc(C(=O)O)c2C)ccc1C(C)C
InChIInChI=1S/C21H24O4/c1-13(2)19-9-8-18(10-14(19)3)25-12-17(22)11-16-6-5-7-20(15(16)4)21(23)24/h5-10,13H,11-12H2,1-4H3,(H,23,24)
InChIKeyPUSWNCQNQATFSK-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.32
Rot. Bonds7

About 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid

2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid (PubChem CID 58156966) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid
PubChem CID58156966
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid
SMILESCc1cc(OCC(=O)Cc2cccc(C(=O)O)c2C)ccc1C(C)C
InChIInChI=1S/C21H24O4/c1-13(2)19-9-8-18(10-14(19)3)25-12-17(22)11-16-6-5-7-20(15(16)4)21(23)24/h5-10,13H,11-12H2,1-4H3,(H,23,24)
InChIKeyPUSWNCQNQATFSK-UHFFFAOYSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 29047649
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
2-chloro-5-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 10406316
2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9170871
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylethanone
CID 43412118
N-(1-hydroxypropan-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78857319
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
CID 26825662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid?
The IUPAC name of 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid (CID 58156966) is 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid is Cc1cc(OCC(=O)Cc2cccc(C(=O)O)c2C)ccc1C(C)C.
What is the InChIKey of 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid?
The InChIKey is PUSWNCQNQATFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-13(2)19-9-8-18(10-14(19)3)25-12-17(22)11-16-6-5-7-20(15(16)4)21(23)24/h5-10,13H,11-12H2,1-4H3,(H,23,24).
What are the key properties of 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid?
2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid is sourced from PubChem (CID 58156966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).