2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C15H16ClNO2 — CID 2378291

IUPAC2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C15H16ClNO2/c1-10-8-14(15(18)9-16)11(2)17(10)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3
InChIKeyTTZHJRQFLDAYDP-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2378291) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2378291
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C15H16ClNO2/c1-10-8-14(15(18)9-16)11(2)17(10)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3
InChIKeyTTZHJRQFLDAYDP-UHFFFAOYSA-N
XLogP3.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
1-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974663
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-[4-Acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 767208
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 889247
2-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2526884
1-(2-methoxy-5-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974668
8-methoxy-2-(2-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 906415
2-chloro-1-(1-(2-(4-methoxyphenyl)ethyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 2437660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2378291) is 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1.
What is the InChIKey of 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is TTZHJRQFLDAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-10-8-14(15(18)9-16)11(2)17(10)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 277.75 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2378291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).