2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid

C22H25NO4 — CID 119353072

IUPAC2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESCCCCc1ccc(C(=O)CCC(=O)Nc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-2-3-6-16-9-11-17(12-10-16)20(24)13-14-21(25)23-19-8-5-4-7-18(19)15-22(26)27/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyFJPMLPSPTWGTEZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.26
Rot. Bonds10

About 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid

2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid (PubChem CID 119353072) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid
PubChem CID119353072
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESCCCCc1ccc(C(=O)CCC(=O)Nc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-2-3-6-16-9-11-17(12-10-16)20(24)13-14-21(25)23-19-8-5-4-7-18(19)15-22(26)27/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyFJPMLPSPTWGTEZ-UHFFFAOYSA-N
XLogP4.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-N-phenyl-4-(4-propylphenyl)butanamide
CID 9341017
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
N-(4-butylphenyl)-5-oxo-5-phenylpentanamide
CID 108796131
N-[2-(ethylaminomethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 119440695
2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
CID 119218378
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353174
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
2-[2-(3-pyridin-4-ylpropanoylamino)phenyl]acetic acid
CID 81455570
N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid (CID 119353072) is 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid is CCCCc1ccc(C(=O)CCC(=O)Nc2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid?
The InChIKey is FJPMLPSPTWGTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-6-16-9-11-17(12-10-16)20(24)13-14-21(25)23-19-8-5-4-7-18(19)15-22(26)27/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid?
2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid has a molecular weight of 367.45 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119353072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).