ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C24H33NO4 — CID 121368042

IUPACethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOc1c(C2CC2)cc2ncccc2c1C(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H33NO4/c1-6-8-14-28-21-18(16-11-12-16)15-19-17(10-9-13-25-19)20(21)22(23(26)27-7-2)29-24(3,4)5/h9-10,13,15-16,22H,6-8,11-12,14H2,1-5H3
InChIKeyROMLUFQTKXMHHZ-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.71
Rot. Bonds9

About ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 121368042) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID121368042
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nameethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOc1c(C2CC2)cc2ncccc2c1C(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H33NO4/c1-6-8-14-28-21-18(16-11-12-16)15-19-17(10-9-13-25-19)20(21)22(23(26)27-7-2)29-24(3,4)5/h9-10,13,15-16,22H,6-8,11-12,14H2,1-5H3
InChIKeyROMLUFQTKXMHHZ-UHFFFAOYSA-N
XLogP5.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 121368042) is ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCCCOc1c(C2CC2)cc2ncccc2c1C(OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ROMLUFQTKXMHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-6-8-14-28-21-18(16-11-12-16)15-19-17(10-9-13-25-19)20(21)22(23(26)27-7-2)29-24(3,4)5/h9-10,13,15-16,22H,6-8,11-12,14H2,1-5H3.
What are the key properties of ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 399.53 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-butoxy-7-cyclopropylquinolin-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 121368042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).