methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate

C30H22F4O4 — CID 59756929

IUPACmethyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C(=O)c2ccccc2F)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H22F4O4/c1-37-29(36)21-11-9-19(10-12-21)17-26(28(35)25-7-2-3-8-27(25)31)23-6-4-5-22(18-23)20-13-15-24(16-14-20)38-30(32,33)34/h2-16,18,26H,17H2,1H3
InChIKeyOVIQTCHPXYMDQY-UHFFFAOYSA-N
MW522.49 g/mol
LogP7.39
Rot. Bonds8

About methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate

methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate (PubChem CID 59756929) has the molecular formula C30H22F4O4 and a molecular weight of 522.49 g/mol. Its IUPAC name is methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate
PubChem CID59756929
Molecular FormulaC30H22F4O4
Molecular Weight522.49 g/mol
Exact Mass522.15
IUPAC Namemethyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C(=O)c2ccccc2F)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H22F4O4/c1-37-29(36)21-11-9-19(10-12-21)17-26(28(35)25-7-2-3-8-27(25)31)23-6-4-5-22(18-23)20-13-15-24(16-14-20)38-30(32,33)34/h2-16,18,26H,17H2,1H3
InChIKeyOVIQTCHPXYMDQY-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355
[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl] acetate
CID 162602245
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
CID 171250951
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate
CID 143696037

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate?
The IUPAC name of methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate (CID 59756929) is methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate is COC(=O)c1ccc(CC(C(=O)c2ccccc2F)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate?
The InChIKey is OVIQTCHPXYMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4O4/c1-37-29(36)21-11-9-19(10-12-21)17-26(28(35)25-7-2-3-8-27(25)31)23-6-4-5-22(18-23)20-13-15-24(16-14-20)38-30(32,33)34/h2-16,18,26H,17H2,1H3.
What are the key properties of methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate?
methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate has a molecular weight of 522.49 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-fluorophenyl)-3-oxo-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoate is sourced from PubChem (CID 59756929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).