1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate

C21H25Cl2NO5 — CID 54138960

IUPAC1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12)C(=O)OCCO
InChIInChI=1S/C21H25Cl2NO5/c1-5-21(4,19(27)28-10-9-25)12-20(2,3)18(26)29-17-15(23)11-14(22)13-7-6-8-24-16(13)17/h6-8,11,25H,5,9-10,12H2,1-4H3
InChIKeyNZSPNKQJZQJCLU-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.82
Rot. Bonds8

About 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 54138960) has the molecular formula C21H25Cl2NO5 and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID54138960
Molecular FormulaC21H25Cl2NO5
Molecular Weight442.34 g/mol
Exact Mass441.11
IUPAC Name1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12)C(=O)OCCO
InChIInChI=1S/C21H25Cl2NO5/c1-5-21(4,19(27)28-10-9-25)12-20(2,3)18(26)29-17-15(23)11-14(22)13-7-6-8-24-16(13)17/h6-8,11,25H,5,9-10,12H2,1-4H3
InChIKeyNZSPNKQJZQJCLU-UHFFFAOYSA-N
XLogP4.82
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 164793550
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
CID 4196759
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714
(5,7-dichloroquinolin-8-yl) 2-ethylpiperidine-1-carboxylate
CID 2929651
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
2-(5-chloroquinolin-8-yl)oxy-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002595

Frequently Asked Questions

What is the IUPAC name of 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 54138960) is 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12)C(=O)OCCO.
What is the InChIKey of 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is NZSPNKQJZQJCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO5/c1-5-21(4,19(27)28-10-9-25)12-20(2,3)18(26)29-17-15(23)11-14(22)13-7-6-8-24-16(13)17/h6-8,11,25H,5,9-10,12H2,1-4H3.
What are the key properties of 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 442.34 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 54138960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).