3-benzhydryloxy-3-oxo-2-phenylpropanoic acid

C22H18O4 — CID 12907537

IUPAC3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18O4/c23-21(24)19(16-10-4-1-5-11-16)22(25)26-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,24)
InChIKeyAVBHHECXXFKOHS-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.19
Rot. Bonds6

About 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid

3-benzhydryloxy-3-oxo-2-phenylpropanoic acid (PubChem CID 12907537) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
PubChem CID12907537
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18O4/c23-21(24)19(16-10-4-1-5-11-16)22(25)26-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,24)
InChIKeyAVBHHECXXFKOHS-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl 2,2-dichloroacetate
CID 102144827
3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
CID 12763322
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
2-benzhydryloxycarbonylbut-3-enoic acid
CID 174510218
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl acetate;hydrazine
CID 122610283
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-oxo-2-phenyl-3-trimethylsilyloxypropanoic acid
CID 13252699

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid (CID 12907537) is 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid?
The InChIKey is AVBHHECXXFKOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c23-21(24)19(16-10-4-1-5-11-16)22(25)26-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,24).
What are the key properties of 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid?
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid has a molecular weight of 346.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 12907537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).