[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C24H20ClFO3 — CID 7931102

IUPAC[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClFO3/c1-15(2)22(16-3-9-19(25)10-4-16)24(28)29-21-13-7-18(8-14-21)23(27)17-5-11-20(26)12-6-17/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyXCDFDXXFTSWEQY-QFIPXVFZSA-N
MW410.87 g/mol
LogP6.06
Rot. Bonds6

About [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7931102) has the molecular formula C24H20ClFO3 and a molecular weight of 410.87 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7931102
Molecular FormulaC24H20ClFO3
Molecular Weight410.87 g/mol
Exact Mass410.11
IUPAC Name[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClFO3/c1-15(2)22(16-3-9-19(25)10-4-16)24(28)29-21-13-7-18(8-14-21)23(27)17-5-11-20(26)12-6-17/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyXCDFDXXFTSWEQY-QFIPXVFZSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 56.06
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

bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603
[4-(4-fluorobenzoyl)phenyl] 2,5-dichlorobenzoate
CID 7934693
(2S)-2-(4-chlorophenyl)-N-(2,5-difluorophenyl)-3-methylbutanamide
CID 7958855
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
[4-(4-fluorobenzoyl)phenyl] 2-(2-ethoxyethoxy)propanoate
CID 60546100
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
(4-chlorophenyl) (2R)-2-(2-fluorophenoxy)propanoate
CID 887463
dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
CID 7323322

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7931102) is [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is XCDFDXXFTSWEQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClFO3/c1-15(2)22(16-3-9-19(25)10-4-16)24(28)29-21-13-7-18(8-14-21)23(27)17-5-11-20(26)12-6-17/h3-15,22H,1-2H3/t22-/m0/s1.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 410.87 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).