4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate

C14H17ClO4 — CID 91703286

IUPAC4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
SMILESO=C(CCC(=O)OCCc1ccccc1)OCCCl
InChIInChI=1S/C14H17ClO4/c15-9-11-19-14(17)7-6-13(16)18-10-8-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyXDCGMUHMVGHHNY-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.33
Rot. Bonds8

About 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate

4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate (PubChem CID 91703286) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
PubChem CID91703286
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
SMILESO=C(CCC(=O)OCCc1ccccc1)OCCCl
InChIInChI=1S/C14H17ClO4/c15-9-11-19-14(17)7-6-13(16)18-10-8-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyXDCGMUHMVGHHNY-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 3-phenylpropanoate
CID 13096483
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-bromoethyl 3-phenylpropanoate
CID 101450584
bis(3-phenylpropyl) decanedioate
CID 91710064
2-phenylethyl 3-cyclopentylpropanoate
CID 568730

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate?
The IUPAC name of 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate (CID 91703286) is 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate.
What is the SMILES notation for 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate?
The canonical SMILES for 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate is O=C(CCC(=O)OCCc1ccccc1)OCCCl.
What is the InChIKey of 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate?
The InChIKey is XDCGMUHMVGHHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c15-9-11-19-14(17)7-6-13(16)18-10-8-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate?
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate has a molecular weight of 284.74 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate is sourced from PubChem (CID 91703286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).