ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate

C21H21NO4 — CID 44536525

IUPACethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C21H21NO4/c1-3-22-13-18(21(24)25-4-2)20(23)17-11-10-16(12-19(17)22)26-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyVSZLNMQCGNMIAI-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.78
Rot. Bonds6

About ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate

ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate (PubChem CID 44536525) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
PubChem CID44536525
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nameethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C21H21NO4/c1-3-22-13-18(21(24)25-4-2)20(23)17-11-10-16(12-19(17)22)26-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyVSZLNMQCGNMIAI-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate (CID 44536525) is ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(OCc3ccccc3)ccc2c1=O.
What is the InChIKey of ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is VSZLNMQCGNMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-22-13-18(21(24)25-4-2)20(23)17-11-10-16(12-19(17)22)26-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 44536525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).