4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate

C24H21FO4 — CID 142746278

IUPAC4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
SMILESO=C(CC(C(=O)OCc1ccc(F)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H21FO4/c25-21-13-11-19(12-14-21)17-29-24(27)22(20-9-5-2-6-10-20)15-23(26)28-16-18-7-3-1-4-8-18/h1-14,22H,15-17H2
InChIKeySDBVYTOHBHILFV-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.79
Rot. Bonds8

About 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate

4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate (PubChem CID 142746278) has the molecular formula C24H21FO4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
PubChem CID142746278
Molecular FormulaC24H21FO4
Molecular Weight392.43 g/mol
Exact Mass392.14
IUPAC Name4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
SMILESO=C(CC(C(=O)OCc1ccc(F)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H21FO4/c25-21-13-11-19(12-14-21)17-29-24(27)22(20-9-5-2-6-10-20)15-23(26)28-16-18-7-3-1-4-8-18/h1-14,22H,15-17H2
InChIKeySDBVYTOHBHILFV-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
CID 53255334
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-phenylheptanoate
CID 175026183
benzyl (3S)-3-hydroxypentanoate
CID 131888436
5-(4-fluorophenyl)-4-oxo-3-phenylpentanoic acid
CID 19982758
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate (CID 142746278) is 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate is O=C(CC(C(=O)OCc1ccc(F)cc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate?
The InChIKey is SDBVYTOHBHILFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO4/c25-21-13-11-19(12-14-21)17-29-24(27)22(20-9-5-2-6-10-20)15-23(26)28-16-18-7-3-1-4-8-18/h1-14,22H,15-17H2.
What are the key properties of 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate?
4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate has a molecular weight of 392.43 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate is sourced from PubChem (CID 142746278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).