[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate

C24H25ClO2Si — CID 102588067

IUPAC[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
SMILESC[C@@H](C(OC(=O)c1cccc(Cl)c1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C24H25ClO2Si/c1-18(28(2,3)22-15-8-5-9-16-22)23(19-11-6-4-7-12-19)27-24(26)20-13-10-14-21(25)17-20/h4-18,23H,1-3H3/t18-,23?/m0/s1
InChIKeyVQQSVLAYRWCHJK-XNUZUHMRSA-N
MW409.00 g/mol
LogP6.24
Rot. Bonds6

About [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate

[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate (PubChem CID 102588067) has the molecular formula C24H25ClO2Si and a molecular weight of 409.00 g/mol. Its IUPAC name is [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
PubChem CID102588067
Molecular FormulaC24H25ClO2Si
Molecular Weight409.00 g/mol
Exact Mass408.13
IUPAC Name[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
SMILESC[C@@H](C(OC(=O)c1cccc(Cl)c1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C24H25ClO2Si/c1-18(28(2,3)22-15-8-5-9-16-22)23(19-11-6-4-7-12-19)27-24(26)20-13-10-14-21(25)17-20/h4-18,23H,1-3H3/t18-,23?/m0/s1
InChIKeyVQQSVLAYRWCHJK-XNUZUHMRSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol
CID 69210441
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
CID 10499040
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239053

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate?
The IUPAC name of [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate (CID 102588067) is [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate.
What is the SMILES notation for [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate?
The canonical SMILES for [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate is C[C@@H](C(OC(=O)c1cccc(Cl)c1)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate?
The InChIKey is VQQSVLAYRWCHJK-XNUZUHMRSA-N. The full InChI is InChI=1S/C24H25ClO2Si/c1-18(28(2,3)22-15-8-5-9-16-22)23(19-11-6-4-7-12-19)27-24(26)20-13-10-14-21(25)17-20/h4-18,23H,1-3H3/t18-,23?/m0/s1.
What are the key properties of [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate?
[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate has a molecular weight of 409.00 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate is sourced from PubChem (CID 102588067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).