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

C22H17ClFNO5 — CID 4803125

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFNO5/c1-12-7-17(13(2)25(12)15-4-6-20-21(9-15)30-11-29-20)19(26)10-28-22(27)16-5-3-14(24)8-18(16)23/h3-9H,10-11H2,1-2H3
InChIKeyMEIJWWSOKXOYSQ-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.66
Rot. Bonds5

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

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 4803125) has the molecular formula C22H17ClFNO5 and a molecular weight of 429.83 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID4803125
Molecular FormulaC22H17ClFNO5
Molecular Weight429.83 g/mol
Exact Mass429.08
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFNO5/c1-12-7-17(13(2)25(12)15-4-6-20-21(9-15)30-11-29-20)19(26)10-28-22(27)16-5-3-14(24)8-18(16)23/h3-9H,10-11H2,1-2H3
InChIKeyMEIJWWSOKXOYSQ-UHFFFAOYSA-N
XLogP4.66
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-fluorobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 4803125) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(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-fluorobenzoate?
The InChIKey is MEIJWWSOKXOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO5/c1-12-7-17(13(2)25(12)15-4-6-20-21(9-15)30-11-29-20)19(26)10-28-22(27)16-5-3-14(24)8-18(16)23/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 429.83 g/mol, XLogP of 4.66, 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-fluorobenzoate is sourced from PubChem (CID 4803125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).