methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate

C17H14FNO3 — CID 23601712

IUPACmethyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccco2)n1Cc1cccc(F)c1
InChIInChI=1S/C17H14FNO3/c1-21-17(20)15-8-7-14(16-6-3-9-22-16)19(15)11-12-4-2-5-13(18)10-12/h2-10H,11H2,1H3
InChIKeyDTMNPTADUGUZON-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.72
Rot. Bonds4

About methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate

methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate (PubChem CID 23601712) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate
PubChem CID23601712
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Namemethyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccco2)n1Cc1cccc(F)c1
InChIInChI=1S/C17H14FNO3/c1-21-17(20)15-8-7-14(16-6-3-9-22-16)19(15)11-12-4-2-5-13(18)10-12/h2-10H,11H2,1H3
InChIKeyDTMNPTADUGUZON-UHFFFAOYSA-N
XLogP3.72
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate (CID 23601712) is methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccco2)n1Cc1cccc(F)c1.
What is the InChIKey of methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The InChIKey is DTMNPTADUGUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-21-17(20)15-8-7-14(16-6-3-9-22-16)19(15)11-12-4-2-5-13(18)10-12/h2-10H,11H2,1H3.
What are the key properties of methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate has a molecular weight of 299.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-fluorophenyl)methyl]-5-(furan-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 23601712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).