[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate

C25H20F2O4 — CID 59791037

IUPAC[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate
SMILESO=C(Oc1ccc(CC2CO2)cc1F)c1ccc(-c2ccc(CC3CO3)cc2F)cc1
InChIInChI=1S/C25H20F2O4/c26-22-11-15(9-19-13-29-19)1-7-21(22)17-3-5-18(6-4-17)25(28)31-24-8-2-16(12-23(24)27)10-20-14-30-20/h1-8,11-12,19-20H,9-10,13-14H2
InChIKeyRDBHGRJQKCROBY-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.73
Rot. Bonds7

About [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate

[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate (PubChem CID 59791037) has the molecular formula C25H20F2O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate
PubChem CID59791037
Molecular FormulaC25H20F2O4
Molecular Weight422.43 g/mol
Exact Mass422.13
IUPAC Name[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate
SMILESO=C(Oc1ccc(CC2CO2)cc1F)c1ccc(-c2ccc(CC3CO3)cc2F)cc1
InChIInChI=1S/C25H20F2O4/c26-22-11-15(9-19-13-29-19)1-7-21(22)17-3-5-18(6-4-17)25(28)31-24-8-2-16(12-23(24)27)10-20-14-30-20/h1-8,11-12,19-20H,9-10,13-14H2
InChIKeyRDBHGRJQKCROBY-UHFFFAOYSA-N
XLogP4.73
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate 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

[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
2-[[3-methyl-4-[4-(oxiran-2-ylmethyl)phenyl]phenyl]methyl]oxirane
CID 141222290
[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate
CID 134529064
(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
CID 20621895
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
CID 59790718
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate?
The IUPAC name of [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate (CID 59791037) is [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate.
What is the SMILES notation for [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate?
The canonical SMILES for [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate is O=C(Oc1ccc(CC2CO2)cc1F)c1ccc(-c2ccc(CC3CO3)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate?
The InChIKey is RDBHGRJQKCROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2O4/c26-22-11-15(9-19-13-29-19)1-7-21(22)17-3-5-18(6-4-17)25(28)31-24-8-2-16(12-23(24)27)10-20-14-30-20/h1-8,11-12,19-20H,9-10,13-14H2.
What are the key properties of [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate?
[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate has a molecular weight of 422.43 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate is sourced from PubChem (CID 59791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).