(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide

C22H27ClN2O2 — CID 88633375

IUPAC(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCCOc1cc2ccccc2c(Cl)n1)=C\C(N)=O
InChIInChI=1S/C22H27ClN2O2/c1-17(15-20(24)26)11-7-5-3-2-4-6-10-14-27-21-16-18-12-8-9-13-19(18)22(23)25-21/h7-9,11-13,15-16H,2-6,10,14H2,1H3,(H2,24,26)/b11-7+,17-15+
InChIKeyMVQZIKRMALIHHV-QQQMVBOXSA-N
MW386.92 g/mol
LogP5.60
Rot. Bonds11

About (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide

(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide (PubChem CID 88633375) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide
PubChem CID88633375
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCCOc1cc2ccccc2c(Cl)n1)=C\C(N)=O
InChIInChI=1S/C22H27ClN2O2/c1-17(15-20(24)26)11-7-5-3-2-4-6-10-14-27-21-16-18-12-8-9-13-19(18)22(23)25-21/h7-9,11-13,15-16H,2-6,10,14H2,1H3,(H2,24,26)/b11-7+,17-15+
InChIKeyMVQZIKRMALIHHV-QQQMVBOXSA-N
XLogP5.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide?
The IUPAC name of (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide (CID 88633375) is (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide is CC(/C=C/CCCCCCCOc1cc2ccccc2c(Cl)n1)=C\C(N)=O.
What is the InChIKey of (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide?
The InChIKey is MVQZIKRMALIHHV-QQQMVBOXSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-17(15-20(24)26)11-7-5-3-2-4-6-10-14-27-21-16-18-12-8-9-13-19(18)22(23)25-21/h7-9,11-13,15-16H,2-6,10,14H2,1H3,(H2,24,26)/b11-7+,17-15+.
What are the key properties of (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide?
(2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide has a molecular weight of 386.92 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-12-(1-chloroisoquinolin-3-yl)oxy-3-methyldodeca-2,4-dienamide is sourced from PubChem (CID 88633375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).