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

C30H29F3O3 — CID 88953463

IUPAC[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H29F3O3/c1-2-3-18-4-6-20(7-5-18)24-14-15-26(29(33)28(24)32)36-30(34)21-10-8-19(9-11-21)23-13-12-22(16-25(23)31)27-17-35-27/h4-7,12-16,19,21,27H,2-3,8-11,17H2,1H3
InChIKeyCQXSNPMKSJJBPC-UHFFFAOYSA-N
MW494.55 g/mol
LogP7.67
Rot. Bonds7

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

[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 88953463) has the molecular formula C30H29F3O3 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID88953463
Molecular FormulaC30H29F3O3
Molecular Weight494.55 g/mol
Exact Mass494.21
IUPAC Name[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H29F3O3/c1-2-3-18-4-6-20(7-5-18)24-14-15-26(29(33)28(24)32)36-30(34)21-10-8-19(9-11-21)23-13-12-22(16-25(23)31)27-17-35-27/h4-7,12-16,19,21,27H,2-3,8-11,17H2,1H3
InChIKeyCQXSNPMKSJJBPC-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

[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
CID 88856422
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (CID 88953463) is [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is CCCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is CQXSNPMKSJJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O3/c1-2-3-18-4-6-20(7-5-18)24-14-15-26(29(33)28(24)32)36-30(34)21-10-8-19(9-11-21)23-13-12-22(16-25(23)31)27-17-35-27/h4-7,12-16,19,21,27H,2-3,8-11,17H2,1H3.
What are the key properties of [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)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 [2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88953463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).