5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid

C22H22FNO6 — CID 148742245

IUPAC5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid
SMILESCOC1=C(C(=O)c2ccc(CCc3ccc(F)cc3C(=O)O)o2)CN(C(C)C)C1=O
InChIInChI=1S/C22H22FNO6/c1-12(2)24-11-17(20(29-3)21(24)26)19(25)18-9-8-15(30-18)7-5-13-4-6-14(23)10-16(13)22(27)28/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,27,28)
InChIKeyODBIIDYLJQSILV-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.24
Rot. Bonds8

About 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid

5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid (PubChem CID 148742245) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid
PubChem CID148742245
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid
SMILESCOC1=C(C(=O)c2ccc(CCc3ccc(F)cc3C(=O)O)o2)CN(C(C)C)C1=O
InChIInChI=1S/C22H22FNO6/c1-12(2)24-11-17(20(29-3)21(24)26)19(25)18-9-8-15(30-18)7-5-13-4-6-14(23)10-16(13)22(27)28/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,27,28)
InChIKeyODBIIDYLJQSILV-UHFFFAOYSA-N
XLogP3.24
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid (CID 148742245) is 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid is COC1=C(C(=O)c2ccc(CCc3ccc(F)cc3C(=O)O)o2)CN(C(C)C)C1=O.
What is the InChIKey of 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid?
The InChIKey is ODBIIDYLJQSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-12(2)24-11-17(20(29-3)21(24)26)19(25)18-9-8-15(30-18)7-5-13-4-6-14(23)10-16(13)22(27)28/h4,6,8-10,12H,5,7,11H2,1-3H3,(H,27,28).
What are the key properties of 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid?
5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-[5-(4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 148742245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).