ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate

C19H29BrFNO3 — CID 172814190

IUPACethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CCCCCCCCCCCBr)cn1F
InChIInChI=1S/C19H29BrFNO3/c1-2-25-19(24)17-14-16(15-22(17)21)18(23)12-10-8-6-4-3-5-7-9-11-13-20/h14-15H,2-13H2,1H3
InChIKeySPCSQRYVNAGZEW-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.88
Rot. Bonds14

About ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate

ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate (PubChem CID 172814190) has the molecular formula C19H29BrFNO3 and a molecular weight of 418.35 g/mol. Its IUPAC name is ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate
PubChem CID172814190
Molecular FormulaC19H29BrFNO3
Molecular Weight418.35 g/mol
Exact Mass417.13
IUPAC Nameethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CCCCCCCCCCCBr)cn1F
InChIInChI=1S/C19H29BrFNO3/c1-2-25-19(24)17-14-16(15-22(17)21)18(23)12-10-8-6-4-3-5-7-9-11-13-20/h14-15H,2-13H2,1H3
InChIKeySPCSQRYVNAGZEW-UHFFFAOYSA-N
XLogP5.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate (CID 172814190) is ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)CCCCCCCCCCCBr)cn1F.
What is the InChIKey of ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate?
The InChIKey is SPCSQRYVNAGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrFNO3/c1-2-25-19(24)17-14-16(15-22(17)21)18(23)12-10-8-6-4-3-5-7-9-11-13-20/h14-15H,2-13H2,1H3.
What are the key properties of ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate?
ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate is sourced from PubChem (CID 172814190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).