2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid

C18H18O5 — CID 171391405

IUPAC2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c19-16(20)12-18(23,17(21)22)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,23H,10-12H2,(H,19,20)(H,21,22)
InChIKeyPQWDAACWHGFWSH-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.58
Rot. Bonds7

About 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid

2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid (PubChem CID 171391405) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid
PubChem CID171391405
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c19-16(20)12-18(23,17(21)22)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,23H,10-12H2,(H,19,20)(H,21,22)
InChIKeyPQWDAACWHGFWSH-UHFFFAOYSA-N
XLogP2.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid (CID 171391405) is 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid is O=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid?
The InChIKey is PQWDAACWHGFWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c19-16(20)12-18(23,17(21)22)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,23H,10-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid?
2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid has a molecular weight of 314.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(4-phenylphenyl)ethyl]butanedioic acid is sourced from PubChem (CID 171391405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).