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

C21H14F4O2 — CID 20621895

IUPAC(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(-c3ccc(C)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C21H14F4O2/c1-11-3-9-15(19(24)17(11)22)13-5-7-14(8-6-13)21(26)27-16-10-4-12(2)18(23)20(16)25/h3-10H,1-2H3
InChIKeyRDBDRXOEBIZWJW-UHFFFAOYSA-N
MW374.33 g/mol
LogP5.75
Rot. Bonds3

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

(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate (PubChem CID 20621895) has the molecular formula C21H14F4O2 and a molecular weight of 374.33 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
PubChem CID20621895
Molecular FormulaC21H14F4O2
Molecular Weight374.33 g/mol
Exact Mass374.09
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(-c3ccc(C)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C21H14F4O2/c1-11-3-9-15(19(24)17(11)22)13-5-7-14(8-6-13)21(26)27-16-10-4-12(2)18(23)20(16)25/h3-10H,1-2H3
InChIKeyRDBDRXOEBIZWJW-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.33
LogP ≤ 55.75
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

(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
1-[4-(4-ethylphenyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 147217763
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
1-(4-bromophenyl)-2,3-difluoro-4-methylbenzene
CID 58140910
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate (CID 20621895) is (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate is Cc1ccc(OC(=O)c2ccc(-c3ccc(C)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate?
The InChIKey is RDBDRXOEBIZWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4O2/c1-11-3-9-15(19(24)17(11)22)13-5-7-14(8-6-13)21(26)27-16-10-4-12(2)18(23)20(16)25/h3-10H,1-2H3.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate?
(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate has a molecular weight of 374.33 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate is sourced from PubChem (CID 20621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).