(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)

C20H19F2O2Y+2 — CID 18720762

IUPAC(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
SMILESCC1CCC(c2ccc(C(=O)Oc3cc(F)[c-]c(F)c3)cc2)CC1.[Y+3]
InChIInChI=1S/C20H19F2O2.Y/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-19-11-17(21)10-18(22)12-19;/h6-9,11-14H,2-5H2,1H3;/q-1;+3
InChIKeyWTHJNMAEEHZWPO-UHFFFAOYSA-N
MW418.27 g/mol
LogP5.28
Rot. Bonds3

About (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)

(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+) (PubChem CID 18720762) has the molecular formula C20H19F2O2Y+2 and a molecular weight of 418.27 g/mol. Its IUPAC name is (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+).

Molecular Properties

Compound Name(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
PubChem CID18720762
Molecular FormulaC20H19F2O2Y+2
Molecular Weight418.27 g/mol
Exact Mass418.04
IUPAC Name(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
SMILESCC1CCC(c2ccc(C(=O)Oc3cc(F)[c-]c(F)c3)cc2)CC1.[Y+3]
InChIInChI=1S/C20H19F2O2.Y/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-19-11-17(21)10-18(22)12-19;/h6-9,11-14H,2-5H2,1H3;/q-1;+3
InChIKeyWTHJNMAEEHZWPO-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720934
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720922
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
CID 59039920
(5-methylpyrimidin-2-yl) 4-(4-methylcyclohexyl)benzoate
CID 21360257

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)?
The IUPAC name of (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+) (CID 18720762) is (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+).
What is the SMILES notation for (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)?
The canonical SMILES for (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+) is CC1CCC(c2ccc(C(=O)Oc3cc(F)[c-]c(F)c3)cc2)CC1.[Y+3].
What is the InChIKey of (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)?
The InChIKey is WTHJNMAEEHZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2O2.Y/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-19-11-17(21)10-18(22)12-19;/h6-9,11-14H,2-5H2,1H3;/q-1;+3.
What are the key properties of (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)?
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+) has a molecular weight of 418.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+) is sourced from PubChem (CID 18720762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).