[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate

C30H29F3O3 — CID 88964109

IUPAC[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H29F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-10-21(11-9-20)30(34)36-22-12-13-25(26(31)16-22)27-17-35-27/h4-7,12-16,20-21,27H,2-3,8-11,17H2,1H3
InChIKeyXYWKXKRFLBLXRI-UHFFFAOYSA-N
MW494.55 g/mol
LogP7.67
Rot. Bonds7

About [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate

[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 88964109) has the molecular formula C30H29F3O3 and a molecular weight of 494.55 g/mol. Its IUPAC name is [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
PubChem CID88964109
Molecular FormulaC30H29F3O3
Molecular Weight494.55 g/mol
Exact Mass494.21
IUPAC Name[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H29F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-10-21(11-9-20)30(34)36-22-12-13-25(26(31)16-22)27-17-35-27/h4-7,12-16,20-21,27H,2-3,8-11,17H2,1H3
InChIKeyXYWKXKRFLBLXRI-UHFFFAOYSA-N
XLogP7.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 57.67
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
[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate
CID 88893832
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
1-[4-[2,3-difluoro-4-[4-[[3-fluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]phenyl]cyclohexyl]butan-1-ol
CID 89124791
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118601479
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
CID 88977870
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate (CID 88964109) is [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate is CCCc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is XYWKXKRFLBLXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-10-21(11-9-20)30(34)36-22-12-13-25(26(31)16-22)27-17-35-27/h4-7,12-16,20-21,27H,2-3,8-11,17H2,1H3.
What are the key properties of [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate?
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88964109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).