2-phenyl-2-(9H-xanthen-9-yl)butanoic acid

C23H20O3 — CID 90692467

IUPAC2-phenyl-2-(9H-xanthen-9-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H20O3/c1-2-23(22(24)25,16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)26-20-15-9-7-13-18(20)21/h3-15,21H,2H2,1H3,(H,24,25)
InChIKeyBDJIMVGVLUVUTK-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.36
Rot. Bonds4

About 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid

2-phenyl-2-(9H-xanthen-9-yl)butanoic acid (PubChem CID 90692467) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(9H-xanthen-9-yl)butanoic acid
PubChem CID90692467
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name2-phenyl-2-(9H-xanthen-9-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H20O3/c1-2-23(22(24)25,16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)26-20-15-9-7-13-18(20)21/h3-15,21H,2H2,1H3,(H,24,25)
InChIKeyBDJIMVGVLUVUTK-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid?
The IUPAC name of 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid (CID 90692467) is 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid.
What is the SMILES notation for 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid?
The canonical SMILES for 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid is CCC(C(=O)O)(c1ccccc1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid?
The InChIKey is BDJIMVGVLUVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-2-23(22(24)25,16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)26-20-15-9-7-13-18(20)21/h3-15,21H,2H2,1H3,(H,24,25).
What are the key properties of 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid?
2-phenyl-2-(9H-xanthen-9-yl)butanoic acid has a molecular weight of 344.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(9H-xanthen-9-yl)butanoic acid is sourced from PubChem (CID 90692467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).