2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid

C18H20ClNO9S — CID 138397280

IUPAC2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/C18H18ClNO5.H2O4S/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13;1-5(2,3)4/h3-9,12H,10-11H2,1-2H3;(H2,1,2,3,4)
InChIKeyIOOLKHGOVZRWRU-UHFFFAOYSA-N
MW461.88 g/mol
LogP2.64
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid

2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid (PubChem CID 138397280) has the molecular formula C18H20ClNO9S and a molecular weight of 461.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
PubChem CID138397280
Molecular FormulaC18H20ClNO9S
Molecular Weight461.88 g/mol
Exact Mass461.05
IUPAC Name2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/C18H18ClNO5.H2O4S/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13;1-5(2,3)4/h3-9,12H,10-11H2,1-2H3;(H2,1,2,3,4)
InChIKeyIOOLKHGOVZRWRU-UHFFFAOYSA-N
XLogP2.64
TPSA149.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate
CID 57217735
3-[2-(2-fluoro-4-methylphenoxy)-2-methylpropanoyl]oxypropyl pyridine-3-carboxylate
CID 91118143
3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
CID 3068165
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 29429185
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 154646124
2-chloropropan-2-yl pyridine-3-carboperoxoate
CID 87453195
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7324879

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid (CID 138397280) is 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid?
The InChIKey is IOOLKHGOVZRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5.H2O4S/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13;1-5(2,3)4/h3-9,12H,10-11H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid?
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid has a molecular weight of 461.88 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid is sourced from PubChem (CID 138397280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).