phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate

C23H21FO3 — CID 177111606

IUPACphenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1F)c1ccccc1
InChIInChI=1S/C23H21FO3/c1-3-23(2,18-10-6-4-7-11-18)27-21-16-17(14-15-20(21)24)22(25)26-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyKQXMOCQYKLVXJM-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.75
Rot. Bonds6

About phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate

phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate (PubChem CID 177111606) has the molecular formula C23H21FO3 and a molecular weight of 364.42 g/mol. Its IUPAC name is phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate.

Molecular Properties

Compound Namephenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
PubChem CID177111606
Molecular FormulaC23H21FO3
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Namephenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1F)c1ccccc1
InChIInChI=1S/C23H21FO3/c1-3-23(2,18-10-6-4-7-11-18)27-21-16-17(14-15-20(21)24)22(25)26-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyKQXMOCQYKLVXJM-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
phenyl 4-tert-butylbenzoate
CID 733785
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
CID 177111762
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate?
The IUPAC name of phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate (CID 177111606) is phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate.
What is the SMILES notation for phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate?
The canonical SMILES for phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate is CCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1F)c1ccccc1.
What is the InChIKey of phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate?
The InChIKey is KQXMOCQYKLVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO3/c1-3-23(2,18-10-6-4-7-11-18)27-21-16-17(14-15-20(21)24)22(25)26-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3.
What are the key properties of phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate?
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate has a molecular weight of 364.42 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate is sourced from PubChem (CID 177111606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).