heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate

C18H24ClNO4 — CID 66905962

IUPACheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
SMILESCCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.O
InChIInChI=1S/C18H22ClNO3.H2O/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;/h6,8-11,13H,3-5,7,12H2,1-2H3;1H2
InChIKeyOGLOQKNIRYWWSV-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.95
Rot. Bonds8

About heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate

heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate (PubChem CID 66905962) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate.

Molecular Properties

Compound Nameheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
PubChem CID66905962
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nameheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
SMILESCCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.O
InChIInChI=1S/C18H22ClNO3.H2O/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;/h6,8-11,13H,3-5,7,12H2,1-2H3;1H2
InChIKeyOGLOQKNIRYWWSV-UHFFFAOYSA-N
XLogP3.95
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 23180345
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 5491579
O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 19839509
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
CID 71320054
2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-3-methylpentanamide
CID 3865457
ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
CID 91373215
2-(5-chloroquinolin-8-yl)oxy-N-(1-methoxypropan-2-yl)acetamide
CID 51172403
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate?
The IUPAC name of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate (CID 66905962) is heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate.
What is the SMILES notation for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate?
The canonical SMILES for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate is CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.O.
What is the InChIKey of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate?
The InChIKey is OGLOQKNIRYWWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3.H2O/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;/h6,8-11,13H,3-5,7,12H2,1-2H3;1H2.
What are the key properties of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate?
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate has a molecular weight of 353.85 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate is sourced from PubChem (CID 66905962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).