(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate

C21H19NO4 — CID 2528798

IUPAC(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)Oc2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C21H19NO4/c1-4-17-13(2)19(16-7-5-6-8-18(16)22-17)21(24)26-15-11-9-14(10-12-15)20(23)25-3/h5-12H,4H2,1-3H3
InChIKeyITUZKPPGGNKURD-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.11
Rot. Bonds4

About (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate

(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2528798) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2528798
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)Oc2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C21H19NO4/c1-4-17-13(2)19(16-7-5-6-8-18(16)22-17)21(24)26-15-11-9-14(10-12-15)20(23)25-3/h5-12H,4H2,1-3H3
InChIKeyITUZKPPGGNKURD-UHFFFAOYSA-N
XLogP4.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate (CID 2528798) is (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)Oc2ccc(C(=O)OC)cc2)c1C.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is ITUZKPPGGNKURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-4-17-13(2)19(16-7-5-6-8-18(16)22-17)21(24)26-15-11-9-14(10-12-15)20(23)25-3/h5-12H,4H2,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate?
(4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2528798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).