[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate

C30H23F3O3 — CID 88953481

IUPAC[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H23F3O3/c1-2-3-18-4-6-20(7-5-18)23-14-15-26(29(33)28(23)32)36-30(34)21-10-8-19(9-11-21)22-12-13-24(25(31)16-22)27-17-35-27/h4-16,27H,2-3,17H2,1H3
InChIKeyGUCGMDOWKNOWBL-UHFFFAOYSA-N
MW488.51 g/mol
LogP7.68
Rot. Bonds7

About [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate

[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate (PubChem CID 88953481) has the molecular formula C30H23F3O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
PubChem CID88953481
Molecular FormulaC30H23F3O3
Molecular Weight488.51 g/mol
Exact Mass488.16
IUPAC Name[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H23F3O3/c1-2-3-18-4-6-20(7-5-18)23-14-15-26(29(33)28(23)32)36-30(34)21-10-8-19(9-11-21)22-12-13-24(25(31)16-22)27-17-35-27/h4-16,27H,2-3,17H2,1H3
InChIKeyGUCGMDOWKNOWBL-UHFFFAOYSA-N
XLogP7.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenyl] 4-butylcyclohexene-1-carboxylate
CID 88998148
2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
CID 89145644
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane
CID 88963700
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate?
The IUPAC name of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate (CID 88953481) is [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate.
What is the SMILES notation for [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate?
The canonical SMILES for [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate is CCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate?
The InChIKey is GUCGMDOWKNOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3O3/c1-2-3-18-4-6-20(7-5-18)23-14-15-26(29(33)28(23)32)36-30(34)21-10-8-19(9-11-21)22-12-13-24(25(31)16-22)27-17-35-27/h4-16,27H,2-3,17H2,1H3.
What are the key properties of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate?
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate has a molecular weight of 488.51 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate is sourced from PubChem (CID 88953481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).