1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

C22H36FNO7 — CID 172758166

IUPAC1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OC(C)OC(=O)OCCOC
InChIInChI=1S/C22H36FNO7/c1-4-5-6-7-8-9-10-11-12-15-29-24-14-13-19(23)20(24)21(25)30-18(2)31-22(26)28-17-16-27-3/h13-14,18H,4-12,15-17H2,1-3H3
InChIKeyLHVQDTZECGJCDS-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.89
Rot. Bonds17

About 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (PubChem CID 172758166) has the molecular formula C22H36FNO7 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Name1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
PubChem CID172758166
Molecular FormulaC22H36FNO7
Molecular Weight445.53 g/mol
Exact Mass445.25
IUPAC Name1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OC(C)OC(=O)OCCOC
InChIInChI=1S/C22H36FNO7/c1-4-5-6-7-8-9-10-11-12-15-29-24-14-13-19(23)20(24)21(25)30-18(2)31-22(26)28-17-16-27-3/h13-14,18H,4-12,15-17H2,1-3H3
InChIKeyLHVQDTZECGJCDS-UHFFFAOYSA-N
XLogP4.89
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (CID 172758166) is 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.
What is the SMILES notation for 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The canonical SMILES for 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is CCCCCCCCCCCOn1ccc(F)c1C(=O)OC(C)OC(=O)OCCOC.
What is the InChIKey of 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The InChIKey is LHVQDTZECGJCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FNO7/c1-4-5-6-7-8-9-10-11-12-15-29-24-14-13-19(23)20(24)21(25)30-18(2)31-22(26)28-17-16-27-3/h13-14,18H,4-12,15-17H2,1-3H3.
What are the key properties of 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate has a molecular weight of 445.53 g/mol, XLogP of 4.89, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172758166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).