2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid

C22H22N2O6 — CID 90464818

IUPAC2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCC(=O)Nc1ccc(C2C(C(=O)O)C(c3ccc(NC(C)=O)cc3)C2C(=O)O)cc1
InChIInChI=1S/C22H22N2O6/c1-11(25)23-15-7-3-13(4-8-15)17-19(21(27)28)18(20(17)22(29)30)14-5-9-16(10-6-14)24-12(2)26/h3-10,17-20H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyXQBBKGKEOQLJFT-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.89
Rot. Bonds6

About 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid

2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid (PubChem CID 90464818) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid
PubChem CID90464818
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCC(=O)Nc1ccc(C2C(C(=O)O)C(c3ccc(NC(C)=O)cc3)C2C(=O)O)cc1
InChIInChI=1S/C22H22N2O6/c1-11(25)23-15-7-3-13(4-8-15)17-19(21(27)28)18(20(17)22(29)30)14-5-9-16(10-6-14)24-12(2)26/h3-10,17-20H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyXQBBKGKEOQLJFT-UHFFFAOYSA-N
XLogP2.89
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetamidoanilino)-2-methylbut-2-enoic acid
CID 69497054
trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
N-(4-methylphenyl)acetamide
CID 7684
cobalt;N-phenylacetamide
CID 158689050
N-(4-phenylphenyl)acetamide
CID 19998
(4R)-2-(4-acetamidophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11242572
N-phenylacetamide;2-phenyladamantane
CID 175533998
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
N-(4-iodophenyl)acetamide
CID 12147
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid (CID 90464818) is 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid is CC(=O)Nc1ccc(C2C(C(=O)O)C(c3ccc(NC(C)=O)cc3)C2C(=O)O)cc1.
What is the InChIKey of 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid?
The InChIKey is XQBBKGKEOQLJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-11(25)23-15-7-3-13(4-8-15)17-19(21(27)28)18(20(17)22(29)30)14-5-9-16(10-6-14)24-12(2)26/h3-10,17-20H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid?
2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 90464818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).