3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid

C23H26O4 — CID 3114053

IUPAC3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C23H26O4/c1-15(2)13-14-27-23(26)21-18(16-9-5-3-6-10-16)20(22(24)25)19(21)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3,(H,24,25)
InChIKeyBKIGWJWPWZKNDY-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.47
Rot. Bonds7

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

3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 3114053) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID3114053
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C23H26O4/c1-15(2)13-14-27-23(26)21-18(16-9-5-3-6-10-16)20(22(24)25)19(21)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3,(H,24,25)
InChIKeyBKIGWJWPWZKNDY-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid (CID 3114053) is 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid is CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is BKIGWJWPWZKNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-15(2)13-14-27-23(26)21-18(16-9-5-3-6-10-16)20(22(24)25)19(21)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid?
3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 3114053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).