4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride

C21H23FO2 — CID 58708779

IUPAC4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1ccc(C(=O)F)cc1
InChIInChI=1S/C21H23FO2/c1-13-4-9-19(24-12-13)18-10-14(2)20(15(3)11-18)16-5-7-17(8-6-16)21(22)23/h5-8,10-11,13,19H,4,9,12H2,1-3H3
InChIKeyJZBXKWVPYXOWKP-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.57
Rot. Bonds3

About 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride

4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride (PubChem CID 58708779) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride
PubChem CID58708779
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1ccc(C(=O)F)cc1
InChIInChI=1S/C21H23FO2/c1-13-4-9-19(24-12-13)18-10-14(2)20(15(3)11-18)16-5-7-17(8-6-16)21(22)23/h5-8,10-11,13,19H,4,9,12H2,1-3H3
InChIKeyJZBXKWVPYXOWKP-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride?
The IUPAC name of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride (CID 58708779) is 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride.
What is the SMILES notation for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride?
The canonical SMILES for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride is Cc1cc(C2CCC(C)CO2)cc(C)c1-c1ccc(C(=O)F)cc1.
What is the InChIKey of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride?
The InChIKey is JZBXKWVPYXOWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-13-4-9-19(24-12-13)18-10-14(2)20(15(3)11-18)16-5-7-17(8-6-16)21(22)23/h5-8,10-11,13,19H,4,9,12H2,1-3H3.
What are the key properties of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride?
4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride has a molecular weight of 326.41 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoyl fluoride is sourced from PubChem (CID 58708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).