3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C24H20O4 — CID 3114057

IUPAC3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H20O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-15,19-22H,(H,25,26)
InChIKeyIWZLOIAVWMAQKN-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.49
Rot. Bonds5

About 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 3114057) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID3114057
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H20O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-15,19-22H,(H,25,26)
InChIKeyIWZLOIAVWMAQKN-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.49
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-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 3114057) is 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccccc2)C1c1ccccc1.
What is the InChIKey of 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is IWZLOIAVWMAQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-15,19-22H,(H,25,26).
What are the key properties of 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 3114057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).