(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate

C28H31F3O4 — CID 163427042

IUPAC(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H31F3O4/c1-2-15-34-21-11-14-25(24(29)16-21)35-28(33)19-5-3-17(4-6-19)22-12-13-23(27(31)26(22)30)18-7-9-20(32)10-8-18/h2,11-14,16-20,32H,1,3-10,15H2
InChIKeyANKFJUSKFZXNSY-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.57
Rot. Bonds7

About (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 163427042) has the molecular formula C28H31F3O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
PubChem CID163427042
Molecular FormulaC28H31F3O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H31F3O4/c1-2-15-34-21-11-14-25(24(29)16-21)35-28(33)19-5-3-17(4-6-19)22-12-13-23(27(31)26(22)30)18-7-9-20(32)10-8-18/h2,11-14,16-20,32H,1,3-10,15H2
InChIKeyANKFJUSKFZXNSY-UHFFFAOYSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790
(2-fluoro-4-prop-2-enoxyphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866201
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 163618585
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869771
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,3-difluorobenzoate
CID 139869893
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate (CID 163427042) is (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(O)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is ANKFJUSKFZXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O4/c1-2-15-34-21-11-14-25(24(29)16-21)35-28(33)19-5-3-17(4-6-19)22-12-13-23(27(31)26(22)30)18-7-9-20(32)10-8-18/h2,11-14,16-20,32H,1,3-10,15H2.
What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate?
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163427042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).