ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate

C16H16ClNO3 — CID 70984214

IUPACethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClNO3/c1-4-21-16(20)15(19)14-9-10(2)18(11(14)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3
InChIKeyPTOCTEVLOAAJNO-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate

ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate (PubChem CID 70984214) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
PubChem CID70984214
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClNO3/c1-4-21-16(20)15(19)14-9-10(2)18(11(14)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3
InChIKeyPTOCTEVLOAAJNO-UHFFFAOYSA-N
XLogP3.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
CID 66691355
ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2430321
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119612673
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate (CID 70984214) is ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate?
The InChIKey is PTOCTEVLOAAJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-4-21-16(20)15(19)14-9-10(2)18(11(14)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate?
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate has a molecular weight of 305.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate is sourced from PubChem (CID 70984214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).