(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate

C36H48F4O6 — CID 158417917

IUPAC(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)c2F)CC1.CCOc1ccc(OC(=O)C2CCC(CC)CC2)c(F)c1F
InChIInChI=1S/C19H26F2O3.C17H22F2O3/c1-3-5-6-13-7-9-14(10-8-13)19(22)24-16-12-11-15(23-4-2)17(20)18(16)21;1-3-11-5-7-12(8-6-11)17(20)22-14-10-9-13(21-4-2)15(18)16(14)19/h11-14H,3-10H2,1-2H3;9-12H,3-8H2,1-2H3
InChIKeyHACYWESKBKRMHW-UHFFFAOYSA-N
MW652.77 g/mol
LogP9.75
Rot. Bonds12

About (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate

(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 158417917) has the molecular formula C36H48F4O6 and a molecular weight of 652.77 g/mol. Its IUPAC name is (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID158417917
Molecular FormulaC36H48F4O6
Molecular Weight652.77 g/mol
Exact Mass652.34
IUPAC Name(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)c2F)CC1.CCOc1ccc(OC(=O)C2CCC(CC)CC2)c(F)c1F
InChIInChI=1S/C19H26F2O3.C17H22F2O3/c1-3-5-6-13-7-9-14(10-8-13)19(22)24-16-12-11-15(23-4-2)17(20)18(16)21;1-3-11-5-7-12(8-6-11)17(20)22-14-10-9-13(21-4-2)15(18)16(14)19/h11-14H,3-10H2,1-2H3;9-12H,3-8H2,1-2H3
InChIKeyHACYWESKBKRMHW-UHFFFAOYSA-N
XLogP9.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate (CID 158417917) is (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)c2F)CC1.CCOc1ccc(OC(=O)C2CCC(CC)CC2)c(F)c1F.
What is the InChIKey of (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is HACYWESKBKRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O3.C17H22F2O3/c1-3-5-6-13-7-9-14(10-8-13)19(22)24-16-12-11-15(23-4-2)17(20)18(16)21;1-3-11-5-7-12(8-6-11)17(20)22-14-10-9-13(21-4-2)15(18)16(14)19/h11-14H,3-10H2,1-2H3;9-12H,3-8H2,1-2H3.
What are the key properties of (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate?
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 9.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 158417917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).