ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate

C19H20F3NO6 — CID 59477795

IUPACethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)OCC)c(C(F)(F)F)c2)cc1OCOC
InChIInChI=1S/C19H20F3NO6/c1-4-27-17(24)13-7-6-12(8-16(13)29-11-26-3)23-9-14(18(25)28-5-2)15(10-23)19(20,21)22/h6-10H,4-5,11H2,1-3H3
InChIKeyOJCKXPCONZTHDW-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.83
Rot. Bonds8

About ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 59477795) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID59477795
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Nameethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)OCC)c(C(F)(F)F)c2)cc1OCOC
InChIInChI=1S/C19H20F3NO6/c1-4-27-17(24)13-7-6-12(8-16(13)29-11-26-3)23-9-14(18(25)28-5-2)15(10-23)19(20,21)22/h6-10H,4-5,11H2,1-3H3
InChIKeyOJCKXPCONZTHDW-UHFFFAOYSA-N
XLogP3.83
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 59477795) is ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1ccc(-n2cc(C(=O)OCC)c(C(F)(F)F)c2)cc1OCOC.
What is the InChIKey of ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is OJCKXPCONZTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-4-27-17(24)13-7-6-12(8-16(13)29-11-26-3)23-9-14(18(25)28-5-2)15(10-23)19(20,21)22/h6-10H,4-5,11H2,1-3H3.
What are the key properties of ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 59477795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).