[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate

C29H28F2O4 — CID 90179529

IUPAC[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)cc2)OC1
InChIInChI=1S/C29H28F2O4/c1-2-3-18-4-13-26(33-16-18)20-5-7-21(8-6-20)29(32)35-23-11-9-19(10-12-23)22-14-24(30)28(25(31)15-22)27-17-34-27/h5-12,14-15,18,26-27H,2-4,13,16-17H2,1H3
InChIKeyGLWBJKMPELBSMM-UHFFFAOYSA-N
MW478.54 g/mol
LogP7.19
Rot. Bonds7

About [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate

[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate (PubChem CID 90179529) has the molecular formula C29H28F2O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate.

Molecular Properties

Compound Name[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
PubChem CID90179529
Molecular FormulaC29H28F2O4
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)cc2)OC1
InChIInChI=1S/C29H28F2O4/c1-2-3-18-4-13-26(33-16-18)20-5-7-21(8-6-20)29(32)35-23-11-9-19(10-12-23)22-14-24(30)28(25(31)15-22)27-17-34-27/h5-12,14-15,18,26-27H,2-4,13,16-17H2,1H3
InChIKeyGLWBJKMPELBSMM-UHFFFAOYSA-N
XLogP7.19
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 57.19
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'}

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Related Compounds

2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
CID 90179616
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
CID 58090399
2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 146254642
[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate
CID 122500610
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
CID 18913757
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate?
The IUPAC name of [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate (CID 90179529) is [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate.
What is the SMILES notation for [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate?
The canonical SMILES for [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C5CO5)c(F)c4)cc3)cc2)OC1.
What is the InChIKey of [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate?
The InChIKey is GLWBJKMPELBSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2O4/c1-2-3-18-4-13-26(33-16-18)20-5-7-21(8-6-20)29(32)35-23-11-9-19(10-12-23)22-14-24(30)28(25(31)15-22)27-17-34-27/h5-12,14-15,18,26-27H,2-4,13,16-17H2,1H3.
What are the key properties of [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate?
[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate has a molecular weight of 478.54 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate is sourced from PubChem (CID 90179529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).