2-carboxy-4-(1-phenylethyl)phenolate

C15H13O3- — CID 54708045

IUPAC2-carboxy-4-(1-phenylethyl)phenolate
SMILESCC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C15H14O3/c1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18/h2-10,16H,1H3,(H,17,18)/p-1
InChIKeyMSOVRVJXGBFBNF-UHFFFAOYSA-M
MW241.27 g/mol
LogP2.61
Rot. Bonds3

About 2-carboxy-4-(1-phenylethyl)phenolate

2-carboxy-4-(1-phenylethyl)phenolate (PubChem CID 54708045) has the molecular formula C15H13O3- and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-carboxy-4-(1-phenylethyl)phenolate.

Molecular Properties

Compound Name2-carboxy-4-(1-phenylethyl)phenolate
PubChem CID54708045
Molecular FormulaC15H13O3-
Molecular Weight241.27 g/mol
Exact Mass241.09
IUPAC Name2-carboxy-4-(1-phenylethyl)phenolate
SMILESCC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C15H14O3/c1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18/h2-10,16H,1H3,(H,17,18)/p-1
InChIKeyMSOVRVJXGBFBNF-UHFFFAOYSA-M
XLogP2.61
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
CID 54721130
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
zinc bis(4-benzhydryl-2-carboxyphenolate)
CID 70595739
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
CID 151769590
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)
CID 142717854

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(1-phenylethyl)phenolate?
The IUPAC name of 2-carboxy-4-(1-phenylethyl)phenolate (CID 54708045) is 2-carboxy-4-(1-phenylethyl)phenolate.
What is the SMILES notation for 2-carboxy-4-(1-phenylethyl)phenolate?
The canonical SMILES for 2-carboxy-4-(1-phenylethyl)phenolate is CC(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.
What is the InChIKey of 2-carboxy-4-(1-phenylethyl)phenolate?
The InChIKey is MSOVRVJXGBFBNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O3/c1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(9-12)15(17)18/h2-10,16H,1H3,(H,17,18)/p-1.
What are the key properties of 2-carboxy-4-(1-phenylethyl)phenolate?
2-carboxy-4-(1-phenylethyl)phenolate has a molecular weight of 241.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(1-phenylethyl)phenolate is sourced from PubChem (CID 54708045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).