methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate

C16H15BrFNO3 — CID 58359363

IUPACmethyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate
SMILESCCCn1cc(C(=O)OC)cc1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO3/c1-3-6-19-9-10(16(21)22-2)7-14(19)15(20)12-5-4-11(17)8-13(12)18/h4-5,7-9H,3,6H2,1-2H3
InChIKeyFAKNQISLPFOOJZ-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.82
Rot. Bonds5

About methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate

methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate (PubChem CID 58359363) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate
PubChem CID58359363
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Namemethyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate
SMILESCCCn1cc(C(=O)OC)cc1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO3/c1-3-6-19-9-10(16(21)22-2)7-14(19)15(20)12-5-4-11(17)8-13(12)18/h4-5,7-9H,3,6H2,1-2H3
InChIKeyFAKNQISLPFOOJZ-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate (CID 58359363) is methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate is CCCn1cc(C(=O)OC)cc1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate?
The InChIKey is FAKNQISLPFOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c1-3-6-19-9-10(16(21)22-2)7-14(19)15(20)12-5-4-11(17)8-13(12)18/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate?
methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate has a molecular weight of 368.20 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate is sourced from PubChem (CID 58359363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).