prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate

C15H14ClFN2O2 — CID 59853602

IUPACprop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate
SMILESC=CCOC(=O)c1cccn1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-2-8-21-15(20)14-4-3-7-19(14)18-10-11-5-6-13(17)12(16)9-11/h2-7,9,18H,1,8,10H2
InChIKeyXWCHZAKXGOLSHW-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.37
Rot. Bonds6

About prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate

prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate (PubChem CID 59853602) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate
PubChem CID59853602
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Nameprop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate
SMILESC=CCOC(=O)c1cccn1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-2-8-21-15(20)14-4-3-7-19(14)18-10-11-5-6-13(17)12(16)9-11/h2-7,9,18H,1,8,10H2
InChIKeyXWCHZAKXGOLSHW-UHFFFAOYSA-N
XLogP3.37
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate?
The IUPAC name of prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate (CID 59853602) is prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate is C=CCOC(=O)c1cccn1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate?
The InChIKey is XWCHZAKXGOLSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-8-21-15(20)14-4-3-7-19(14)18-10-11-5-6-13(17)12(16)9-11/h2-7,9,18H,1,8,10H2.
What are the key properties of prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate?
prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate has a molecular weight of 308.74 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(3-chloro-4-fluorophenyl)methylamino]pyrrole-2-carboxylate is sourced from PubChem (CID 59853602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).