(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate

C27H39F2NO7 — CID 46209571

IUPAC(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
SMILESCCCCCCCc1c(C)nc2cc(F)cc(F)c2c1OC(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C27H39F2NO7/c1-4-5-6-7-8-9-22-20(2)30-24-19-21(28)18-23(29)25(24)26(22)37-27(31)36-17-16-35-15-14-34-13-12-33-11-10-32-3/h18-19H,4-17H2,1-3H3
InChIKeyRPMPQKKFAUEVMG-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.55
Rot. Bonds19

About (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate

(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate (PubChem CID 46209571) has the molecular formula C27H39F2NO7 and a molecular weight of 527.61 g/mol. Its IUPAC name is (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate.

Molecular Properties

Compound Name(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
PubChem CID46209571
Molecular FormulaC27H39F2NO7
Molecular Weight527.61 g/mol
Exact Mass527.27
IUPAC Name(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
SMILESCCCCCCCc1c(C)nc2cc(F)cc(F)c2c1OC(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C27H39F2NO7/c1-4-5-6-7-8-9-22-20(2)30-24-19-21(28)18-23(29)25(24)26(22)37-27(31)36-17-16-35-15-14-34-13-12-33-11-10-32-3/h18-19H,4-17H2,1-3H3
InChIKeyRPMPQKKFAUEVMG-UHFFFAOYSA-N
XLogP5.55
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?
The IUPAC name of (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate (CID 46209571) is (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate.
What is the SMILES notation for (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?
The canonical SMILES for (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate is CCCCCCCc1c(C)nc2cc(F)cc(F)c2c1OC(=O)OCCOCCOCCOCCOC.
What is the InChIKey of (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?
The InChIKey is RPMPQKKFAUEVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2NO7/c1-4-5-6-7-8-9-22-20(2)30-24-19-21(28)18-23(29)25(24)26(22)37-27(31)36-17-16-35-15-14-34-13-12-33-11-10-32-3/h18-19H,4-17H2,1-3H3.
What are the key properties of (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?
(5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate has a molecular weight of 527.61 g/mol, XLogP of 5.55, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoro-3-heptyl-2-methylquinolin-4-yl) 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 46209571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).