diphenyl 2-(3-fluorophenyl)propanedioate

C21H15FO4 — CID 121272910

IUPACdiphenyl 2-(3-fluorophenyl)propanedioate
SMILESO=C(Oc1ccccc1)C(C(=O)Oc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H15FO4/c22-16-9-7-8-15(14-16)19(20(23)25-17-10-3-1-4-11-17)21(24)26-18-12-5-2-6-13-18/h1-14,19H
InChIKeyUZKXLWLQEGTGSQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.12
Rot. Bonds5

About diphenyl 2-(3-fluorophenyl)propanedioate

diphenyl 2-(3-fluorophenyl)propanedioate (PubChem CID 121272910) has the molecular formula C21H15FO4 and a molecular weight of 350.35 g/mol. Its IUPAC name is diphenyl 2-(3-fluorophenyl)propanedioate.

Molecular Properties

Compound Namediphenyl 2-(3-fluorophenyl)propanedioate
PubChem CID121272910
Molecular FormulaC21H15FO4
Molecular Weight350.35 g/mol
Exact Mass350.10
IUPAC Namediphenyl 2-(3-fluorophenyl)propanedioate
SMILESO=C(Oc1ccccc1)C(C(=O)Oc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H15FO4/c22-16-9-7-8-15(14-16)19(20(23)25-17-10-3-1-4-11-17)21(24)26-18-12-5-2-6-13-18/h1-14,19H
InChIKeyUZKXLWLQEGTGSQ-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-oxo-2-phenylbutanoate
CID 22555082
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
CID 162409336
CID 162409336
fluoro 2-fluoro-2-(3-fluorophenyl)acetate
CID 174649887
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
[(3-fluorophenyl)-phenylmethyl]urea
CID 15151796
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
CID 87816852
CID 87816852
phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-(3-fluorophenyl)propanedioate?
The IUPAC name of diphenyl 2-(3-fluorophenyl)propanedioate (CID 121272910) is diphenyl 2-(3-fluorophenyl)propanedioate.
What is the SMILES notation for diphenyl 2-(3-fluorophenyl)propanedioate?
The canonical SMILES for diphenyl 2-(3-fluorophenyl)propanedioate is O=C(Oc1ccccc1)C(C(=O)Oc1ccccc1)c1cccc(F)c1.
What is the InChIKey of diphenyl 2-(3-fluorophenyl)propanedioate?
The InChIKey is UZKXLWLQEGTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO4/c22-16-9-7-8-15(14-16)19(20(23)25-17-10-3-1-4-11-17)21(24)26-18-12-5-2-6-13-18/h1-14,19H.
What are the key properties of diphenyl 2-(3-fluorophenyl)propanedioate?
diphenyl 2-(3-fluorophenyl)propanedioate has a molecular weight of 350.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-(3-fluorophenyl)propanedioate is sourced from PubChem (CID 121272910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).