3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C22H24O4 — CID 3114052

IUPAC3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-14(2)26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-14,17-20H,3H2,1-2H3,(H,23,24)
InChIKeyATVQCPSTHQBYQA-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.23
Rot. Bonds6

About 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 3114052) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID3114052
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-14(2)26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-14,17-20H,3H2,1-2H3,(H,23,24)
InChIKeyATVQCPSTHQBYQA-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 3114052) is 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is ATVQCPSTHQBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-14(2)26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-14,17-20H,3H2,1-2H3,(H,23,24).
What are the key properties of 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 3114052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).