3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate

C25H33NO4 — CID 74223689

IUPAC3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate
SMILESCCCCCOc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12
InChIInChI=1S/C25H33NO4/c1-6-7-8-14-28-23-17-21(25(27)30-16-13-19(4)5)26-24-20(23)10-9-11-22(24)29-15-12-18(2)3/h9-13,17H,6-8,14-16H2,1-5H3
InChIKeySBDTVNQLAFVXQD-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.27
Rot. Bonds11

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

3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate (PubChem CID 74223689) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate
PubChem CID74223689
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate
SMILESCCCCCOc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12
InChIInChI=1S/C25H33NO4/c1-6-7-8-14-28-23-17-21(25(27)30-16-13-19(4)5)26-24-20(23)10-9-11-22(24)29-15-12-18(2)3/h9-13,17H,6-8,14-16H2,1-5H3
InChIKeySBDTVNQLAFVXQD-UHFFFAOYSA-N
XLogP6.27
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate (CID 74223689) is 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate is CCCCCOc1cc(C(=O)OCC=C(C)C)nc2c(OCC=C(C)C)cccc12.
What is the InChIKey of 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate?
The InChIKey is SBDTVNQLAFVXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-7-8-14-28-23-17-21(25(27)30-16-13-19(4)5)26-24-20(23)10-9-11-22(24)29-15-12-18(2)3/h9-13,17H,6-8,14-16H2,1-5H3.
What are the key properties of 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate?
3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 8-(3-methylbut-2-enoxy)-4-pentoxyquinoline-2-carboxylate is sourced from PubChem (CID 74223689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).