[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate

C22H17FO5 — CID 17161865

IUPAC[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H17FO5/c23-20-12-5-4-11-19(20)22(25)28-18-10-6-7-16(15-18)21(24)27-14-13-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2
InChIKeyVFMOIZVBINHGLG-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.28
Rot. Bonds7

About [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate

[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate (PubChem CID 17161865) has the molecular formula C22H17FO5 and a molecular weight of 380.37 g/mol. Its IUPAC name is [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
PubChem CID17161865
Molecular FormulaC22H17FO5
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H17FO5/c23-20-12-5-4-11-19(20)22(25)28-18-10-6-7-16(15-18)21(24)27-14-13-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2
InChIKeyVFMOIZVBINHGLG-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate?
The IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate (CID 17161865) is [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate is O=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccccc2F)c1.
What is the InChIKey of [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate?
The InChIKey is VFMOIZVBINHGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5/c23-20-12-5-4-11-19(20)22(25)28-18-10-6-7-16(15-18)21(24)27-14-13-26-17-8-2-1-3-9-17/h1-12,15H,13-14H2.
What are the key properties of [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate?
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate has a molecular weight of 380.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 17161865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).