4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid

C19H18O6 — CID 23598271

IUPAC4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
SMILESO=C(O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18O6/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyZCQSQFUYNHDCHY-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.56
Rot. Bonds8

About 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid

4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid (PubChem CID 23598271) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
PubChem CID23598271
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
SMILESO=C(O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18O6/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyZCQSQFUYNHDCHY-UHFFFAOYSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid?
The IUPAC name of 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid (CID 23598271) is 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid.
What is the SMILES notation for 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid?
The canonical SMILES for 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid is O=C(O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid?
The InChIKey is ZCQSQFUYNHDCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21).
What are the key properties of 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid?
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid is sourced from PubChem (CID 23598271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).