[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C21H20FNO4 — CID 9386743

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1F
InChIInChI=1S/C21H20FNO4/c1-13-6-7-16(10-19(13)22)21(25)27-12-20(24)18-9-14(2)23(15(18)3)11-17-5-4-8-26-17/h4-10H,11-12H2,1-3H3
InChIKeyCHNOYVZDNHSIDS-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.23
Rot. Bonds6

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386743) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386743
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1F
InChIInChI=1S/C21H20FNO4/c1-13-6-7-16(10-19(13)22)21(25)27-12-20(24)18-9-14(2)23(15(18)3)11-17-5-4-8-26-17/h4-10H,11-12H2,1-3H3
InChIKeyCHNOYVZDNHSIDS-UHFFFAOYSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2659446
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657041
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665439
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654151
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2653698
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2659636
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 8606513
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386743) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1F.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is CHNOYVZDNHSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-13-6-7-16(10-19(13)22)21(25)27-12-20(24)18-9-14(2)23(15(18)3)11-17-5-4-8-26-17/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 369.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).