methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate

C16H18ClNO3 — CID 71535731

IUPACmethyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClNO3/c1-21-15(19)7-4-13-9-11-18(16(13)20)10-8-12-2-5-14(17)6-3-12/h2-3,5-6,9H,4,7-8,10-11H2,1H3
InChIKeyARKZXTOZWISEEE-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.60
Rot. Bonds6

About methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate

methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate (PubChem CID 71535731) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
PubChem CID71535731
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClNO3/c1-21-15(19)7-4-13-9-11-18(16(13)20)10-8-12-2-5-14(17)6-3-12/h2-3,5-6,9H,4,7-8,10-11H2,1H3
InChIKeyARKZXTOZWISEEE-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate (CID 71535731) is methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate is COC(=O)CCC1=CCN(CCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The InChIKey is ARKZXTOZWISEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-21-15(19)7-4-13-9-11-18(16(13)20)10-8-12-2-5-14(17)6-3-12/h2-3,5-6,9H,4,7-8,10-11H2,1H3.
What are the key properties of methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate has a molecular weight of 307.78 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate is sourced from PubChem (CID 71535731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).