[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C22H16ClF2NO5 — CID 4803669

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16ClF2NO5/c1-11-5-14(12(2)26(11)13-3-4-20-21(6-13)31-10-30-20)19(27)9-29-22(28)15-7-17(24)18(25)8-16(15)23/h3-8H,9-10H2,1-2H3
InChIKeyXBWAFTJGQCBSMK-UHFFFAOYSA-N
MW447.82 g/mol
LogP4.79
Rot. Bonds5

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 4803669) has the molecular formula C22H16ClF2NO5 and a molecular weight of 447.82 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID4803669
Molecular FormulaC22H16ClF2NO5
Molecular Weight447.82 g/mol
Exact Mass447.07
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16ClF2NO5/c1-11-5-14(12(2)26(11)13-3-4-20-21(6-13)31-10-30-20)19(27)9-29-22(28)15-7-17(24)18(25)8-16(15)23/h3-8H,9-10H2,1-2H3
InChIKeyXBWAFTJGQCBSMK-UHFFFAOYSA-N
XLogP4.79
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 4803669) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is Cc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is XBWAFTJGQCBSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2NO5/c1-11-5-14(12(2)26(11)13-3-4-20-21(6-13)31-10-30-20)19(27)9-29-22(28)15-7-17(24)18(25)8-16(15)23/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 447.82 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 4803669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).