2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate

C18H17ClO3 — CID 101053199

IUPAC2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OCCCl)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H17ClO3/c1-13(18(21)22-11-10-19)15-8-5-9-16(12-15)17(20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyQDJOFGCFCRWUQE-ZDUSSCGKSA-N
MW316.78 g/mol
LogP3.80
Rot. Bonds6

About 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate

2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate (PubChem CID 101053199) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
PubChem CID101053199
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OCCCl)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H17ClO3/c1-13(18(21)22-11-10-19)15-8-5-9-16(12-15)17(20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyQDJOFGCFCRWUQE-ZDUSSCGKSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
CID 11502991

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate (CID 101053199) is 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate is C[C@H](C(=O)OCCCl)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate?
The InChIKey is QDJOFGCFCRWUQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-13(18(21)22-11-10-19)15-8-5-9-16(12-15)17(20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate?
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate has a molecular weight of 316.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 101053199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).