3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid

C24H24O4 — CID 70362632

IUPAC3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid
SMILESCc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1OCOc1ccccc1
InChIInChI=1S/C24H24O4/c1-17-14-19(24(2,3)18-10-6-4-7-11-18)15-21(23(25)26)22(17)28-16-27-20-12-8-5-9-13-20/h4-15H,16H2,1-3H3,(H,25,26)
InChIKeyMKRDOCDYORAGDS-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.43
Rot. Bonds7

About 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid

3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid (PubChem CID 70362632) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid
PubChem CID70362632
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid
SMILESCc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1OCOc1ccccc1
InChIInChI=1S/C24H24O4/c1-17-14-19(24(2,3)18-10-6-4-7-11-18)15-21(23(25)26)22(17)28-16-27-20-12-8-5-9-13-20/h4-15H,16H2,1-3H3,(H,25,26)
InChIKeyMKRDOCDYORAGDS-UHFFFAOYSA-N
XLogP5.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 153202560
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
CID 70362441
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid?
The IUPAC name of 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid (CID 70362632) is 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid?
The canonical SMILES for 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid is Cc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1OCOc1ccccc1.
What is the InChIKey of 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid?
The InChIKey is MKRDOCDYORAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-17-14-19(24(2,3)18-10-6-4-7-11-18)15-21(23(25)26)22(17)28-16-27-20-12-8-5-9-13-20/h4-15H,16H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid?
3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid has a molecular weight of 376.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid is sourced from PubChem (CID 70362632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).