4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene

C25H27F6O5- — CID 22080396

IUPAC4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene
SMILESCCOCOC1CCC(C(=O)[O-])CC1.FC(C(F)(F)F)C(F)(F)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H10F6O.C10H18O4/c16-13(14(17,18)19)15(20,21)22-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-13-7-14-9-5-3-8(4-6-9)10(11)12/h1-9,13H;8-9H,2-7H2,1H3,(H,11,12)/p-1
InChIKeyLXCUUDWXKTVEGK-UHFFFAOYSA-M
MW521.47 g/mol
LogP5.53
Rot. Bonds9

About 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene

4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene (PubChem CID 22080396) has the molecular formula C25H27F6O5- and a molecular weight of 521.47 g/mol. Its IUPAC name is 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene.

Molecular Properties

Compound Name4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene
PubChem CID22080396
Molecular FormulaC25H27F6O5-
Molecular Weight521.47 g/mol
Exact Mass521.18
IUPAC Name4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene
SMILESCCOCOC1CCC(C(=O)[O-])CC1.FC(C(F)(F)F)C(F)(F)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H10F6O.C10H18O4/c16-13(14(17,18)19)15(20,21)22-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-13-7-14-9-5-3-8(4-6-9)10(11)12/h1-9,13H;8-9H,2-7H2,1H3,(H,11,12)/p-1
InChIKeyLXCUUDWXKTVEGK-UHFFFAOYSA-M
XLogP5.53
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(ethoxymethoxy)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
CID 22080230
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
CID 54515856
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]ethyl]benzene
CID 22080262
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
CID 122039805
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-(ethoxymethoxy)-4-phenylbenzene
CID 146557132
4-(4-phenylphenyl)cyclohexane-1-carboxylate
CID 4620485
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene
CID 22080163
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
CID 22080091

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene?
The IUPAC name of 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene (CID 22080396) is 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene.
What is the SMILES notation for 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene?
The canonical SMILES for 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene is CCOCOC1CCC(C(=O)[O-])CC1.FC(C(F)(F)F)C(F)(F)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene?
The InChIKey is LXCUUDWXKTVEGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10F6O.C10H18O4/c16-13(14(17,18)19)15(20,21)22-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-13-7-14-9-5-3-8(4-6-9)10(11)12/h1-9,13H;8-9H,2-7H2,1H3,(H,11,12)/p-1.
What are the key properties of 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene?
4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene has a molecular weight of 521.47 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethoxy)cyclohexane-1-carboxylate;1-(1,1,2,3,3,3-hexafluoropropoxy)-4-phenylbenzene is sourced from PubChem (CID 22080396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).