methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate

C20H33ClFNO3 — CID 172701084

IUPACmethyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCC(F)COn1ccc(Cl)c1C(=O)OC
InChIInChI=1S/C20H33ClFNO3/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)16-26-23-15-14-18(21)19(23)20(24)25-2/h14-15,17H,3-13,16H2,1-2H3
InChIKeyCYXWYAMDTIUJGE-UHFFFAOYSA-N
MW389.94 g/mol
LogP6.01
Rot. Bonds15

About methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate

methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate (PubChem CID 172701084) has the molecular formula C20H33ClFNO3 and a molecular weight of 389.94 g/mol. Its IUPAC name is methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate
PubChem CID172701084
Molecular FormulaC20H33ClFNO3
Molecular Weight389.94 g/mol
Exact Mass389.21
IUPAC Namemethyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCC(F)COn1ccc(Cl)c1C(=O)OC
InChIInChI=1S/C20H33ClFNO3/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)16-26-23-15-14-18(21)19(23)20(24)25-2/h14-15,17H,3-13,16H2,1-2H3
InChIKeyCYXWYAMDTIUJGE-UHFFFAOYSA-N
XLogP6.01
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.94
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate (CID 172701084) is methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate is CCCCCCCCCCCCC(F)COn1ccc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate?
The InChIKey is CYXWYAMDTIUJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClFNO3/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)16-26-23-15-14-18(21)19(23)20(24)25-2/h14-15,17H,3-13,16H2,1-2H3.
What are the key properties of methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate?
methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate has a molecular weight of 389.94 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate is sourced from PubChem (CID 172701084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).