(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate

C21H25ClO2 — CID 134916386

IUPAC(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccccc1C(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C21H25ClO2/c1-14(2)19(15-10-6-8-12-17(15)22)20(23)24-18-13-9-7-11-16(18)21(3,4)5/h6-14,19H,1-5H3/t19-/m0/s1
InChIKeyKLLVDSOTDVIRJZ-IBGZPJMESA-N
MW344.88 g/mol
LogP5.98
Rot. Bonds4

About (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate

(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate (PubChem CID 134916386) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate
PubChem CID134916386
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccccc1C(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C21H25ClO2/c1-14(2)19(15-10-6-8-12-17(15)22)20(23)24-18-13-9-7-11-16(18)21(3,4)5/h6-14,19H,1-5H3/t19-/m0/s1
InChIKeyKLLVDSOTDVIRJZ-IBGZPJMESA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butylphenyl) (2R)-2-(2-methoxyphenyl)propanoate
CID 134922138
(2-tert-butylphenyl)-(2-chlorophenyl)methanol
CID 114980515
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
(2-tert-butylphenyl) benzoate
CID 734595
(3R,4R)-3-amino-4-(2-chlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416174
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
(2S,3R)-2-(2-chlorophenyl)-3-hydroxybutanoic acid
CID 156875772
2-amino-3-(2-chlorophenyl)-2-methylbutanoic acid
CID 118914338
(2-chlorophenyl) (2S)-2-(methylamino)propanoate
CID 175000753
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
CID 19184255
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate?
The IUPAC name of (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate (CID 134916386) is (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)Oc1ccccc1C(C)(C)C)c1ccccc1Cl.
What is the InChIKey of (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate?
The InChIKey is KLLVDSOTDVIRJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClO2/c1-14(2)19(15-10-6-8-12-17(15)22)20(23)24-18-13-9-7-11-16(18)21(3,4)5/h6-14,19H,1-5H3/t19-/m0/s1.
What are the key properties of (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate?
(2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate has a molecular weight of 344.88 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) (2S)-2-(2-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 134916386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).