benzyl 2,3,4,4-tetrachlorobutanoate

C11H10Cl4O2 — CID 175354677

IUPACbenzyl 2,3,4,4-tetrachlorobutanoate
SMILESO=C(OCc1ccccc1)C(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C11H10Cl4O2/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKeyGRVWCDHGBCGNDP-UHFFFAOYSA-N
MW316.01 g/mol
LogP3.75
Rot. Bonds5

About benzyl 2,3,4,4-tetrachlorobutanoate

benzyl 2,3,4,4-tetrachlorobutanoate (PubChem CID 175354677) has the molecular formula C11H10Cl4O2 and a molecular weight of 316.01 g/mol. Its IUPAC name is benzyl 2,3,4,4-tetrachlorobutanoate.

Molecular Properties

Compound Namebenzyl 2,3,4,4-tetrachlorobutanoate
PubChem CID175354677
Molecular FormulaC11H10Cl4O2
Molecular Weight316.01 g/mol
Exact Mass313.94
IUPAC Namebenzyl 2,3,4,4-tetrachlorobutanoate
SMILESO=C(OCc1ccccc1)C(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C11H10Cl4O2/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKeyGRVWCDHGBCGNDP-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.01
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl carbonochloridate
CID 10387
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
CID 141069077
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2,3-diaminopropanoate
CID 19891176
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,4-tetrachlorobutanoate?
The IUPAC name of benzyl 2,3,4,4-tetrachlorobutanoate (CID 175354677) is benzyl 2,3,4,4-tetrachlorobutanoate.
What is the SMILES notation for benzyl 2,3,4,4-tetrachlorobutanoate?
The canonical SMILES for benzyl 2,3,4,4-tetrachlorobutanoate is O=C(OCc1ccccc1)C(Cl)C(Cl)C(Cl)Cl.
What is the InChIKey of benzyl 2,3,4,4-tetrachlorobutanoate?
The InChIKey is GRVWCDHGBCGNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl4O2/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-10H,6H2.
What are the key properties of benzyl 2,3,4,4-tetrachlorobutanoate?
benzyl 2,3,4,4-tetrachlorobutanoate has a molecular weight of 316.01 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,4-tetrachlorobutanoate is sourced from PubChem (CID 175354677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).