ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate

C21H19NO6 — CID 11596063

IUPACethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)Oc1ccc(-c2cc(=O)c3ccccc3n2C(=O)OCC)cc1
InChIInChI=1S/C21H19NO6/c1-3-26-20(24)22-17-8-6-5-7-16(17)19(23)13-18(22)14-9-11-15(12-10-14)28-21(25)27-4-2/h5-13H,3-4H2,1-2H3
InChIKeyJAMABYVXVKZUHE-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.21
Rot. Bonds4

About ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate

ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate (PubChem CID 11596063) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate
PubChem CID11596063
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)Oc1ccc(-c2cc(=O)c3ccccc3n2C(=O)OCC)cc1
InChIInChI=1S/C21H19NO6/c1-3-26-20(24)22-17-8-6-5-7-16(17)19(23)13-18(22)14-9-11-15(12-10-14)28-21(25)27-4-2/h5-13H,3-4H2,1-2H3
InChIKeyJAMABYVXVKZUHE-UHFFFAOYSA-N
XLogP4.21
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate (CID 11596063) is ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate is CCOC(=O)Oc1ccc(-c2cc(=O)c3ccccc3n2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate?
The InChIKey is JAMABYVXVKZUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-26-20(24)22-17-8-6-5-7-16(17)19(23)13-18(22)14-9-11-15(12-10-14)28-21(25)27-4-2/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate?
ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonyloxyphenyl)-4-oxoquinoline-1-carboxylate is sourced from PubChem (CID 11596063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).