4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate

C19H19IO5 — CID 102160244

IUPAC4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate
SMILESCCOC(=O)[C@](O)(CC(=O)OCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C19H19IO5/c1-2-24-18(22)19(23,15-8-10-16(20)11-9-15)12-17(21)25-13-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3/t19-/m0/s1
InChIKeySDKOJSDSNBKRKJ-IBGZPJMESA-N
MW454.26 g/mol
LogP3.18
Rot. Bonds7

About 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate

4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate (PubChem CID 102160244) has the molecular formula C19H19IO5 and a molecular weight of 454.26 g/mol. Its IUPAC name is 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate
PubChem CID102160244
Molecular FormulaC19H19IO5
Molecular Weight454.26 g/mol
Exact Mass454.03
IUPAC Name4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate
SMILESCCOC(=O)[C@](O)(CC(=O)OCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C19H19IO5/c1-2-24-18(22)19(23,15-8-10-16(20)11-9-15)12-17(21)25-13-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3/t19-/m0/s1
InChIKeySDKOJSDSNBKRKJ-IBGZPJMESA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 3,3-dimethoxybutanoate
CID 134185532
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate (CID 102160244) is 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate is CCOC(=O)[C@](O)(CC(=O)OCc1ccccc1)c1ccc(I)cc1.
What is the InChIKey of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate?
The InChIKey is SDKOJSDSNBKRKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19IO5/c1-2-24-18(22)19(23,15-8-10-16(20)11-9-15)12-17(21)25-13-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3/t19-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate?
4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate has a molecular weight of 454.26 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate is sourced from PubChem (CID 102160244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).