[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H15ClN2O4 — CID 4782214

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C15H15ClN2O4/c1-18-7-3-4-12(18)15(20)22-9-14(19)17-11-8-10(16)5-6-13(11)21-2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyDDCYGIAIEQMCBD-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.48
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4782214) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4782214
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C15H15ClN2O4/c1-18-7-3-4-12(18)15(20)22-9-14(19)17-11-8-10(16)5-6-13(11)21-2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyDDCYGIAIEQMCBD-UHFFFAOYSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4782214) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DDCYGIAIEQMCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-18-7-3-4-12(18)15(20)22-9-14(19)17-11-8-10(16)5-6-13(11)21-2/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4782214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).