3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C25H22O4 — CID 2892375

IUPAC3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)
InChIKeyWUQLIJJPZVMJTA-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.80
Rot. Bonds5

About 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 2892375) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID2892375
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)
InChIKeyWUQLIJJPZVMJTA-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 2892375) is 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is WUQLIJJPZVMJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27).
What are the key properties of 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 2892375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).