ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate

C20H34FNO3 — CID 172712998

IUPACethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCOn1cccc1C(=O)OCC
InChIInChI=1S/C20H34FNO3/c1-3-5-6-7-8-9-10-11-13-18(21)15-17-25-22-16-12-14-19(22)20(23)24-4-2/h12,14,16,18H,3-11,13,15,17H2,1-2H3
InChIKeyFMKBRLSKMURHOX-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.35
Rot. Bonds15

About ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate

ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate (PubChem CID 172712998) has the molecular formula C20H34FNO3 and a molecular weight of 355.49 g/mol. Its IUPAC name is ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate
PubChem CID172712998
Molecular FormulaC20H34FNO3
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Nameethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCOn1cccc1C(=O)OCC
InChIInChI=1S/C20H34FNO3/c1-3-5-6-7-8-9-10-11-13-18(21)15-17-25-22-16-12-14-19(22)20(23)24-4-2/h12,14,16,18H,3-11,13,15,17H2,1-2H3
InChIKeyFMKBRLSKMURHOX-UHFFFAOYSA-N
XLogP5.35
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate (CID 172712998) is ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate is CCCCCCCCCCC(F)CCOn1cccc1C(=O)OCC.
What is the InChIKey of ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate?
The InChIKey is FMKBRLSKMURHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO3/c1-3-5-6-7-8-9-10-11-13-18(21)15-17-25-22-16-12-14-19(22)20(23)24-4-2/h12,14,16,18H,3-11,13,15,17H2,1-2H3.
What are the key properties of ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate?
ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate has a molecular weight of 355.49 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate is sourced from PubChem (CID 172712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).