2-[(2-propan-2-ylphenoxy)methyl]benzoic acid

C17H18O3 — CID 20987862

IUPAC2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1ccccc1OCc1ccccc1C(=O)O
InChIInChI=1S/C17H18O3/c1-12(2)14-8-5-6-10-16(14)20-11-13-7-3-4-9-15(13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKeyXXGAUXQFLCVBGW-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.09
Rot. Bonds5

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

2-[(2-propan-2-ylphenoxy)methyl]benzoic acid (PubChem CID 20987862) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
PubChem CID20987862
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1ccccc1OCc1ccccc1C(=O)O
InChIInChI=1S/C17H18O3/c1-12(2)14-8-5-6-10-16(14)20-11-13-7-3-4-9-15(13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKeyXXGAUXQFLCVBGW-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-[(2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168708
2-[(2-propan-2-ylphenoxy)methyl]benzaldehyde
CID 87257554
1-[(2-propan-2-ylphenoxy)methyl]naphthalene
CID 60627391
2-[2-[[2-[(1R)-1-aminoethyl]phenoxy]methyl]phenyl]acetic acid
CID 115461339
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
1-phenyl-3-(2-propan-2-ylphenoxy)propan-2-one
CID 43799955
1-phenyl-2-(2-propan-2-ylphenoxy)ethanone
CID 43413868

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid (CID 20987862) is 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid is CC(C)c1ccccc1OCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid?
The InChIKey is XXGAUXQFLCVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12(2)14-8-5-6-10-16(14)20-11-13-7-3-4-9-15(13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid?
2-[(2-propan-2-ylphenoxy)methyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 20987862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).