[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate

C22H21FN2O5 — CID 2474679

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H21FN2O5/c1-14-10-19(15(2)25(14)12-18-4-3-9-29-18)20(26)13-30-21(27)11-24-22(28)16-5-7-17(23)8-6-16/h3-10H,11-13H2,1-2H3,(H,24,28)
InChIKeyLCPWUPFUSQGQTO-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.04
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 2474679) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID2474679
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H21FN2O5/c1-14-10-19(15(2)25(14)12-18-4-3-9-29-18)20(26)13-30-21(27)11-24-22(28)16-5-7-17(23)8-6-16/h3-10H,11-13H2,1-2H3,(H,24,28)
InChIKeyLCPWUPFUSQGQTO-UHFFFAOYSA-N
XLogP3.04
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate (CID 2474679) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate is Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is LCPWUPFUSQGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-14-10-19(15(2)25(14)12-18-4-3-9-29-18)20(26)13-30-21(27)11-24-22(28)16-5-7-17(23)8-6-16/h3-10H,11-13H2,1-2H3,(H,24,28).
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 412.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 2474679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).