2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid

C22H26O3 — CID 67826120

IUPAC2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid
SMILESCCC(C)C(=O)c1ccc(-c2ccccc2CC(CC)C(=O)O)cc1
InChIInChI=1S/C22H26O3/c1-4-15(3)21(23)18-12-10-17(11-13-18)20-9-7-6-8-19(20)14-16(5-2)22(24)25/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,25)
InChIKeyFLPVGHGCRPNRTB-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.24
Rot. Bonds8

About 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid

2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid (PubChem CID 67826120) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid
PubChem CID67826120
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid
SMILESCCC(C)C(=O)c1ccc(-c2ccccc2CC(CC)C(=O)O)cc1
InChIInChI=1S/C22H26O3/c1-4-15(3)21(23)18-12-10-17(11-13-18)20-9-7-6-8-19(20)14-16(5-2)22(24)25/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,25)
InChIKeyFLPVGHGCRPNRTB-UHFFFAOYSA-N
XLogP5.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid
CID 167865497
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
1-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-one
CID 146006704
2-hydroxy-3-(2-phenylphenyl)propanoic acid
CID 150667818
2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid
CID 167743966
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337
2-methyl-1-[4-(2-methylphenyl)phenyl]propan-1-one
CID 82044354
4-(2-ethylphenyl)benzamide
CID 69080578
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid (CID 67826120) is 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid is CCC(C)C(=O)c1ccc(-c2ccccc2CC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid?
The InChIKey is FLPVGHGCRPNRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-4-15(3)21(23)18-12-10-17(11-13-18)20-9-7-6-8-19(20)14-16(5-2)22(24)25/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid?
2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-methylbutanoyl)phenyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 67826120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).