methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C16H12BrF2NO2 — CID 59772644

IUPACmethyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C16H12BrF2NO2/c1-22-16(21)15-9-12(10-20(15)7-6-18)3-2-11-4-5-14(19)13(17)8-11/h4-5,8-10H,6-7H2,1H3
InChIKeyUSBVLJXNNFLMBO-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 59772644) has the molecular formula C16H12BrF2NO2 and a molecular weight of 368.18 g/mol. Its IUPAC name is methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID59772644
Molecular FormulaC16H12BrF2NO2
Molecular Weight368.18 g/mol
Exact Mass367.00
IUPAC Namemethyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C16H12BrF2NO2/c1-22-16(21)15-9-12(10-20(15)7-6-18)3-2-11-4-5-14(19)13(17)8-11/h4-5,8-10H,6-7H2,1H3
InChIKeyUSBVLJXNNFLMBO-UHFFFAOYSA-N
XLogP3.55
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 4791796
CID 4791796
CID 11424498
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CID 47002986
CID 47002986
CID 2740902
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CID 52854664
CID 52854664
CID 11728343
CID 11728343
CID 46186827
CID 46186827
CID 165461132
CID 165461132
CID 101580396
CID 101580396
CID 2479784
CID 2479784
CID 8894431
CID 8894431
CID 171120706
CID 171120706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 59772644) is methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(F)c(Br)c2)cn1CCF.
What is the InChIKey of methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is USBVLJXNNFLMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO2/c1-22-16(21)15-9-12(10-20(15)7-6-18)3-2-11-4-5-14(19)13(17)8-11/h4-5,8-10H,6-7H2,1H3.
What are the key properties of methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 368.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 59772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).