2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid

C18H18O4 — CID 175316956

IUPAC2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc(CCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H18O4/c1-2-14-15(17(19)20)10-13(11-16(14)18(21)22)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYUXVENUWMYOAEH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.43
Rot. Bonds6

About 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid

2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid (PubChem CID 175316956) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
PubChem CID175316956
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cc(CCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H18O4/c1-2-14-15(17(19)20)10-13(11-16(14)18(21)22)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYUXVENUWMYOAEH-UHFFFAOYSA-N
XLogP3.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-(2-phenylethyl)benzoic acid
CID 142197554
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
1,3-diethyl-2-(2-phenylethyl)benzene
CID 14325369
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
5-chloro-2-methyl-4-(2-phenylethyl)benzoic acid
CID 59626118
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
benzene;2-phenylethylbenzene
CID 18982764
1-ethylnaphthalene-2-carboxylic acid
CID 22762218

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid (CID 175316956) is 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)cc(CCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is YUXVENUWMYOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-14-15(17(19)20)10-13(11-16(14)18(21)22)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid?
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175316956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).