(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate

C21H22F2O2 — CID 20683383

IUPAC(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)c(F)c2F)cc1
InChIInChI=1S/C21H22F2O2/c1-13-3-7-15(8-4-13)17-11-12-18(20(23)19(17)22)21(24)25-16-9-5-14(2)6-10-16/h5-6,9-13,15H,3-4,7-8H2,1-2H3
InChIKeyLXBLKBBIZWMFTL-UHFFFAOYSA-N
MW344.40 g/mol
LogP5.79
Rot. Bonds3

About (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate

(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate (PubChem CID 20683383) has the molecular formula C21H22F2O2 and a molecular weight of 344.40 g/mol. Its IUPAC name is (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
PubChem CID20683383
Molecular FormulaC21H22F2O2
Molecular Weight344.40 g/mol
Exact Mass344.16
IUPAC Name(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)c(F)c2F)cc1
InChIInChI=1S/C21H22F2O2/c1-13-3-7-15(8-4-13)17-11-12-18(20(23)19(17)22)21(24)25-16-9-5-14(2)6-10-16/h5-6,9-13,15H,3-4,7-8H2,1-2H3
InChIKeyLXBLKBBIZWMFTL-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964245
(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
CID 19818162
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-(4-methylphenyl)benzene
CID 157170192
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]cyclohexan-1-one
CID 143909524
1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
CID 91124048
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
2,3-difluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylcyclohexyl)benzene
CID 58987197
[4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]-2,3-difluorophenyl] 4-ethoxy-2,3-difluorobenzoate
CID 88857201

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate (CID 20683383) is (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate is Cc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)c(F)c2F)cc1.
What is the InChIKey of (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate?
The InChIKey is LXBLKBBIZWMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O2/c1-13-3-7-15(8-4-13)17-11-12-18(20(23)19(17)22)21(24)25-16-9-5-14(2)6-10-16/h5-6,9-13,15H,3-4,7-8H2,1-2H3.
What are the key properties of (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate?
(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate has a molecular weight of 344.40 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 20683383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).