[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C17H19ClN2O5 — CID 55425680

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)cc1OCC
InChIInChI=1S/C17H19ClN2O5/c1-3-23-14-6-5-12(8-15(14)24-4-2)20-16(21)10-25-17(22)13-7-11(18)9-19-13/h5-9,19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRHSXYHPXBVFQPU-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.26
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 55425680) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID55425680
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)cc1OCC
InChIInChI=1S/C17H19ClN2O5/c1-3-23-14-6-5-12(8-15(14)24-4-2)20-16(21)10-25-17(22)13-7-11(18)9-19-13/h5-9,19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRHSXYHPXBVFQPU-UHFFFAOYSA-N
XLogP3.26
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123039
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704162
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759935
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 55425680) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c[nH]2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is RHSXYHPXBVFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-3-23-14-6-5-12(8-15(14)24-4-2)20-16(21)10-25-17(22)13-7-11(18)9-19-13/h5-9,19H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55425680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).