methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate

C19H15Cl2F3O4 — CID 118988136

IUPACmethyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C19H15Cl2F3O4/c1-10-5-11(3-4-15(10)17(26)28-2)16(25)9-18(27,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8,27H,9H2,1-2H3/t18-/m0/s1
InChIKeyQBBWNWXLNADECK-SFHVURJKSA-N
MW435.23 g/mol
LogP5.11
Rot. Bonds5

About methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate

methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate (PubChem CID 118988136) has the molecular formula C19H15Cl2F3O4 and a molecular weight of 435.23 g/mol. Its IUPAC name is methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
PubChem CID118988136
Molecular FormulaC19H15Cl2F3O4
Molecular Weight435.23 g/mol
Exact Mass434.03
IUPAC Namemethyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C19H15Cl2F3O4/c1-10-5-11(3-4-15(10)17(26)28-2)16(25)9-18(27,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8,27H,9H2,1-2H3/t18-/m0/s1
InChIKeyQBBWNWXLNADECK-SFHVURJKSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.23
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
Methyl 2-chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
CID 59493084
methyl 4-[(1S,2S)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate
CID 44570983
12,14-Dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12525887
12,14-Dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid
CID 12563004
methyl 4-[(1R,2R)-2-(3-chlorophenyl)-1,2-dihydroxyethyl]-3-methylbenzoate
CID 44570984
2-(3,5-Dichloro-4-methylbenzoyl)benzoic acid
CID 3024180
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134221807
ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate
CID 134222156
2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134222188
Methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate
CID 154717092
2-(4-Chlorobenzoyl)-5-methoxycarbonyl-benzoic acid
CID 3008371

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate (CID 118988136) is methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate is COC(=O)c1ccc(C(=O)C[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The InChIKey is QBBWNWXLNADECK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15Cl2F3O4/c1-10-5-11(3-4-15(10)17(26)28-2)16(25)9-18(27,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8,27H,9H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate has a molecular weight of 435.23 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate is sourced from PubChem (CID 118988136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).