methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate

C15H11ClFNO4 — CID 87649840

IUPACmethyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO4/c1-22-15(21)13-4-9(8-19)6-18(13)7-14(20)10-2-3-12(17)11(16)5-10/h2-6,8H,7H2,1H3
InChIKeyPZCKWOMINMTDOC-UHFFFAOYSA-N
MW323.71 g/mol
LogP2.76
Rot. Bonds5

About methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate

methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate (PubChem CID 87649840) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
PubChem CID87649840
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Namemethyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO4/c1-22-15(21)13-4-9(8-19)6-18(13)7-14(20)10-2-3-12(17)11(16)5-10/h2-6,8H,7H2,1H3
InChIKeyPZCKWOMINMTDOC-UHFFFAOYSA-N
XLogP2.76
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate (CID 87649840) is methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate is COC(=O)c1cc(C=O)cn1CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The InChIKey is PZCKWOMINMTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c1-22-15(21)13-4-9(8-19)6-18(13)7-14(20)10-2-3-12(17)11(16)5-10/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate has a molecular weight of 323.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate is sourced from PubChem (CID 87649840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).