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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Related Compounds

Dihydrotanshinone I
CID 11425923
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
(-)-Menthyl benzoate
CID 93868
1,6-Dimethyl-1,2-Dihydronaphtho(1,2-G)(1)Benzofuran-10,11-Dione
CID 5316743
Mansonone E
CID 94303
Ethyl 2-naphthoate
CID 76363
Ethyl 2-benzoylbenzoate
CID 221768
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Ethyl 2,4,6-trimethylbenzoate
CID 74465
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-
CID 170088

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).