ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate

C17H28FNO3 — CID 172838749

IUPACethyl 4-decoxy-1-fluoropyrrole-2-carboxylate
SMILESCCCCCCCCCCOc1cc(C(=O)OCC)n(F)c1
InChIInChI=1S/C17H28FNO3/c1-3-5-6-7-8-9-10-11-12-22-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWMXDAEFLQUOTLF-UHFFFAOYSA-N
MW313.41 g/mol
LogP4.92
Rot. Bonds12

About ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate

ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate (PubChem CID 172838749) has the molecular formula C17H28FNO3 and a molecular weight of 313.41 g/mol. Its IUPAC name is ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-decoxy-1-fluoropyrrole-2-carboxylate
PubChem CID172838749
Molecular FormulaC17H28FNO3
Molecular Weight313.41 g/mol
Exact Mass313.21
IUPAC Nameethyl 4-decoxy-1-fluoropyrrole-2-carboxylate
SMILESCCCCCCCCCCOc1cc(C(=O)OCC)n(F)c1
InChIInChI=1S/C17H28FNO3/c1-3-5-6-7-8-9-10-11-12-22-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWMXDAEFLQUOTLF-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 54.92
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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Related Compounds

ethyl 4-decyl-1-fluoropyrrole-2-carboxylate
CID 172768068
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
3,5-di(pentadecoxy)benzamide
CID 69275649
tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
CID 11499194
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
nonyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 63450638
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
CID 158398283

Frequently Asked Questions

What is the IUPAC name of ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate?
The IUPAC name of ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate (CID 172838749) is ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate is CCCCCCCCCCOc1cc(C(=O)OCC)n(F)c1.
What is the InChIKey of ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate?
The InChIKey is WMXDAEFLQUOTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO3/c1-3-5-6-7-8-9-10-11-12-22-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate?
ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate has a molecular weight of 313.41 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate is sourced from PubChem (CID 172838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).