ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate

C18H23NO5 — CID 660687

IUPACethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate
SMILESCCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-6-22-16(20)19-15-9-8-13(24-17(21)23-7-2)10-14(15)12(3)11-18(19,4)5/h8-11H,6-7H2,1-5H3
InChIKeyUWZZDZNGXRTAFU-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.38
Rot. Bonds3

About ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate

ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate (PubChem CID 660687) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate
PubChem CID660687
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate
SMILESCCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-6-22-16(20)19-15-9-8-13(24-17(21)23-7-2)10-14(15)12(3)11-18(19,4)5/h8-11H,6-7H2,1-5H3
InChIKeyUWZZDZNGXRTAFU-UHFFFAOYSA-N
XLogP4.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate?
The IUPAC name of ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate (CID 660687) is ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate is CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC.
What is the InChIKey of ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate?
The InChIKey is UWZZDZNGXRTAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-6-22-16(20)19-15-9-8-13(24-17(21)23-7-2)10-14(15)12(3)11-18(19,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate?
ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxycarbonyloxy-2,2,4-trimethylquinoline-1-carboxylate is sourced from PubChem (CID 660687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).