(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate

C17H17FO2 — CID 20683321

IUPAC(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C17H17FO2/c1-10-5-6-15(16(18)7-10)17(19)20-14-8-11(2)13(4)12(3)9-14/h5-9H,1-4H3
InChIKeyIHIGDPHBPCMENR-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.28
Rot. Bonds2

About (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate

(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate (PubChem CID 20683321) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
PubChem CID20683321
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1
InChIInChI=1S/C17H17FO2/c1-10-5-6-15(16(18)7-10)17(19)20-14-8-11(2)13(4)12(3)9-14/h5-9H,1-4H3
InChIKeyIHIGDPHBPCMENR-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.28
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

(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate
CID 89134846
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
CID 58756043
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
CID 90828965
2-fluoro-4-methyl-N-(2-methylpropoxy)benzamide
CID 115409670
2-fluoro-4-methylbenzenecarbothioyl chloride
CID 135378682
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate?
The IUPAC name of (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate (CID 20683321) is (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate.
What is the SMILES notation for (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate?
The canonical SMILES for (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C)c(C)c(C)c2)c(F)c1.
What is the InChIKey of (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate?
The InChIKey is IHIGDPHBPCMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10-5-6-15(16(18)7-10)17(19)20-14-8-11(2)13(4)12(3)9-14/h5-9H,1-4H3.
What are the key properties of (3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate?
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 4.28, 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-fluoro-4-methylbenzoate is sourced from PubChem (CID 20683321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).