3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate

C21H25NO4 — CID 46910769

IUPAC3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
SMILESCOc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12
InChIInChI=1S/C21H25NO4/c1-14(2)9-11-25-18-8-6-7-16-19(24-5)13-17(22-20(16)18)21(23)26-12-10-15(3)4/h6-10,13H,11-12H2,1-5H3
InChIKeyPBLQSFOIWOTFNY-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.71
Rot. Bonds7

About 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate

3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate (PubChem CID 46910769) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
PubChem CID46910769
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
SMILESCOc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12
InChIInChI=1S/C21H25NO4/c1-14(2)9-11-25-18-8-6-7-16-19(24-5)13-17(22-20(16)18)21(23)26-12-10-15(3)4/h6-10,13H,11-12H2,1-5H3
InChIKeyPBLQSFOIWOTFNY-UHFFFAOYSA-N
XLogP4.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate (CID 46910769) is 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate is COc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12.
What is the InChIKey of 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate?
The InChIKey is PBLQSFOIWOTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)9-11-25-18-8-6-7-16-19(24-5)13-17(22-20(16)18)21(23)26-12-10-15(3)4/h6-10,13H,11-12H2,1-5H3.
What are the key properties of 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate?
3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate is sourced from PubChem (CID 46910769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).