4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate

C18H20ClNO4 — CID 174555458

IUPAC4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate
SMILESC=CCOCCCCOC(=O)C(O)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H20ClNO4/c1-2-10-23-11-3-4-12-24-18(22)17(21)14-7-8-15(19)13-6-5-9-20-16(13)14/h2,5-9,17,21H,1,3-4,10-12H2
InChIKeyPPMSUQFRKCRHFH-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.45
Rot. Bonds9

About 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate

4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate (PubChem CID 174555458) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate
PubChem CID174555458
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate
SMILESC=CCOCCCCOC(=O)C(O)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H20ClNO4/c1-2-10-23-11-3-4-12-24-18(22)17(21)14-7-8-15(19)13-6-5-9-20-16(13)14/h2,5-9,17,21H,1,3-4,10-12H2
InChIKeyPPMSUQFRKCRHFH-UHFFFAOYSA-N
XLogP3.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-chloroquinolin-8-yl)-2-(prop-2-enylamino)acetate
CID 115959645
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
2-(5-chloroquinolin-8-yl)-2-(2-methoxyethylamino)acetamide
CID 115959599
methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 113355755
methyl (3R)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 103940787
ethyl 4-(5-chloroquinolin-8-yl)-4-hydroxybutanoate
CID 115960222
N-tert-butyl-2-chloro-2-(5-chloroquinolin-8-yl)acetamide
CID 115960338
1-(5-chloroquinolin-8-yl)-2,2-difluoroethanol
CID 112618208
1-(5-chloroquinolin-8-yl)-2-phenylethanol
CID 112618238
4-amino-3-(5-chloroquinolin-8-yl)pentanoic acid
CID 112618653
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
5-(5-chloroquinolin-8-yl)oxypentan-1-amine
CID 54965610

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate?
The IUPAC name of 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate (CID 174555458) is 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate.
What is the SMILES notation for 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate?
The canonical SMILES for 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate is C=CCOCCCCOC(=O)C(O)c1ccc(Cl)c2cccnc12.
What is the InChIKey of 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate?
The InChIKey is PPMSUQFRKCRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-2-10-23-11-3-4-12-24-18(22)17(21)14-7-8-15(19)13-6-5-9-20-16(13)14/h2,5-9,17,21H,1,3-4,10-12H2.
What are the key properties of 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate?
4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate has a molecular weight of 349.81 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxybutyl 2-(5-chloroquinolin-8-yl)-2-hydroxyacetate is sourced from PubChem (CID 174555458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).