propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

C24H21FO4 — CID 54299052

IUPACpropan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)c(F)c3)cc2)cc1
InChIInChI=1S/C24H21FO4/c1-15(2)28-24(27)21-13-12-20(14-22(21)25)29-23(26)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h4-15H,1-3H3
InChIKeySCWQXODQEXSFGR-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.59
Rot. Bonds5

About propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (PubChem CID 54299052) has the molecular formula C24H21FO4 and a molecular weight of 392.43 g/mol. Its IUPAC name is propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
PubChem CID54299052
Molecular FormulaC24H21FO4
Molecular Weight392.43 g/mol
Exact Mass392.14
IUPAC Namepropan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)c(F)c3)cc2)cc1
InChIInChI=1S/C24H21FO4/c1-15(2)28-24(27)21-13-12-20(14-22(21)25)29-23(26)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h4-15H,1-3H3
InChIKeySCWQXODQEXSFGR-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 59036588
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54152278
propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 20645874
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
CID 101460929
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460928
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The IUPAC name of propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (CID 54299052) is propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is Cc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)c(F)c3)cc2)cc1.
What is the InChIKey of propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The InChIKey is SCWQXODQEXSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO4/c1-15(2)28-24(27)21-13-12-20(14-22(21)25)29-23(26)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h4-15H,1-3H3.
What are the key properties of propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate has a molecular weight of 392.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 54299052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).