4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid

C17H16O4 — CID 159274325

IUPAC4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
SMILESCc1ccc(OC(=O)c2ccc(C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C17H16O4/c1-10-4-9-15(12(3)11(10)2)21-17(20)14-7-5-13(6-8-14)16(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyFFOLUKPUMGTNRW-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.53
Rot. Bonds3

About 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid

4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid (PubChem CID 159274325) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
PubChem CID159274325
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
SMILESCc1ccc(OC(=O)c2ccc(C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C17H16O4/c1-10-4-9-15(12(3)11(10)2)21-17(20)14-7-5-13(6-8-14)16(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyFFOLUKPUMGTNRW-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
indigane;4-methylbenzoic acid
CID 173230327
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
CID 174705353
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
CID 20621895

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid?
The IUPAC name of 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid (CID 159274325) is 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid.
What is the SMILES notation for 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid?
The canonical SMILES for 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid is Cc1ccc(OC(=O)c2ccc(C(=O)O)cc2)c(C)c1C.
What is the InChIKey of 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid?
The InChIKey is FFOLUKPUMGTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-10-4-9-15(12(3)11(10)2)21-17(20)14-7-5-13(6-8-14)16(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid?
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid is sourced from PubChem (CID 159274325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).