(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate

C17H16F2O2 — CID 20683318

IUPAC(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C17H16F2O2/c1-9-5-14(18)16(15(19)6-9)17(20)21-13-7-10(2)12(4)11(3)8-13/h5-8H,1-4H3
InChIKeyKLFZZPBZDWGZJY-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.42
Rot. Bonds2

About (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate

(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate (PubChem CID 20683318) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate.

Molecular Properties

Compound Name(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate
PubChem CID20683318
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C17H16F2O2/c1-9-5-14(18)16(15(19)6-9)17(20)21-13-7-10(2)12(4)11(3)8-13/h5-8H,1-4H3
InChIKeyKLFZZPBZDWGZJY-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.42
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

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
9,10-Dioxo-9,10-dihydroanthracen-2-yl acetate
CID 13182760
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
Benzoic acid biphenyl-4-yl ester
CID 231743
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
6-Methyl-3-(4-methylphenyl)chromen-2-one
CID 13441539
Ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 2732945
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
4-Cyano-3-fluorophenyl 4-Propylbenzoate
CID 590093
Benzoic acid, 4-butyl-, 4-cyano-3-fluorophenyl ester
CID 13742342
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate?
The IUPAC name of (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate (CID 20683318) is (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate.
What is the SMILES notation for (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate?
The canonical SMILES for (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate is Cc1cc(F)c(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1.
What is the InChIKey of (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate?
The InChIKey is KLFZZPBZDWGZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-9-5-14(18)16(15(19)6-9)17(20)21-13-7-10(2)12(4)11(3)8-13/h5-8H,1-4H3.
What are the key properties of (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate?
(3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate has a molecular weight of 290.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylphenyl) 2,6-difluoro-4-methylbenzoate is sourced from PubChem (CID 20683318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).