2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate

C15H14ClNO4 — CID 9385771

IUPAC2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCCOc2ccccc2Cl)c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-8-13(17-9-11)15(19)21-7-6-20-14-5-3-2-4-12(14)16/h2-5,8-9,17H,6-7H2,1H3
InChIKeyCIIUWOCXRYPJHJ-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.11
Rot. Bonds6

About 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate

2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385771) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385771
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCCOc2ccccc2Cl)c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-8-13(17-9-11)15(19)21-7-6-20-14-5-3-2-4-12(14)16/h2-5,8-9,17H,6-7H2,1H3
InChIKeyCIIUWOCXRYPJHJ-UHFFFAOYSA-N
XLogP3.11
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385606
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
2-(2-chlorophenoxy)ethyl 2-benzoylbenzoate
CID 7865480
[2-(2-ethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385469
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 16531166
3-(2-chlorophenoxy)propyl acetate
CID 59706608
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 154755040
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-chlorophenoxy)acetate
CID 27237169

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385771) is 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCCOc2ccccc2Cl)c1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is CIIUWOCXRYPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-10(18)11-8-13(17-9-11)15(19)21-7-6-20-14-5-3-2-4-12(14)16/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate?
2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 307.73 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).