2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate

C20H28ClNO8 — CID 163775840

IUPAC2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate
SMILESCOCCOCCOC(=O)C(C)(CO)COC(=O)NCc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C20H28ClNO8/c1-20(13-23,18(25)29-10-9-28-8-7-27-2)14-30-19(26)22-12-16-5-3-15(4-6-16)11-17(21)24/h3-6,23H,7-14H2,1-2H3,(H,22,26)
InChIKeyMKJUGSNUNCLUON-UHFFFAOYSA-N
MW445.90 g/mol
LogP1.43
Rot. Bonds14

About 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate

2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate (PubChem CID 163775840) has the molecular formula C20H28ClNO8 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate
PubChem CID163775840
Molecular FormulaC20H28ClNO8
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC Name2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate
SMILESCOCCOCCOC(=O)C(C)(CO)COC(=O)NCc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C20H28ClNO8/c1-20(13-23,18(25)29-10-9-28-8-7-27-2)14-30-19(26)22-12-16-5-3-15(4-6-16)11-17(21)24/h3-6,23H,7-14H2,1-2H3,(H,22,26)
InChIKeyMKJUGSNUNCLUON-UHFFFAOYSA-N
XLogP1.43
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 71310496
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-(2-prop-2-enoxyethoxy)ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 58205656
2-(2-formamidoethoxy)ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 177164366
[3-[3-[3-[3-ethoxy-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylbutanoate
CID 158892241
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
2-hydroxyethyl N-[(4-bromophenyl)methyl]carbamate
CID 79345643
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
CID 140845629
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 56960724
2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate (CID 163775840) is 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate is COCCOCCOC(=O)C(C)(CO)COC(=O)NCc1ccc(CC(=O)Cl)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is MKJUGSNUNCLUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO8/c1-20(13-23,18(25)29-10-9-28-8-7-27-2)14-30-19(26)22-12-16-5-3-15(4-6-16)11-17(21)24/h3-6,23H,7-14H2,1-2H3,(H,22,26).
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate?
2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 445.90 g/mol, XLogP of 1.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 163775840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).