(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

C30H35F3O4 — CID 89430790

IUPAC(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C30H35F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,13-16,18-22H,1,4-12,17H2,2H3
InChIKeyIGGDOAZACSEWOS-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.61
Rot. Bonds9

About (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (PubChem CID 89430790) has the molecular formula C30H35F3O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
PubChem CID89430790
Molecular FormulaC30H35F3O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C30H35F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,13-16,18-22H,1,4-12,17H2,2H3
InChIKeyIGGDOAZACSEWOS-UHFFFAOYSA-N
XLogP7.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.61
H-Bond Donors ≤ 50
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-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
(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-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867794
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 163618585

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (CID 89430790) is (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The InChIKey is IGGDOAZACSEWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O4/c1-3-17-36-23-13-16-27(26(31)18-23)37-30(34)21-7-5-19(6-8-21)24-14-15-25(29(33)28(24)32)20-9-11-22(12-10-20)35-4-2/h3,13-16,18-22H,1,4-12,17H2,2H3.
What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89430790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).