2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C16H17ClFNO2 — CID 114840429

IUPAC2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCOc1cc(-n2c(C)cc(C(=O)C(C)Cl)c2C)ccc1F
InChIInChI=1S/C16H17ClFNO2/c1-9-7-13(16(20)10(2)17)11(3)19(9)12-5-6-14(18)15(8-12)21-4/h5-8,10H,1-4H3
InChIKeyQVGIGPVDCQHVLX-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.05
Rot. Bonds4

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

2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 114840429) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID114840429
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCOc1cc(-n2c(C)cc(C(=O)C(C)Cl)c2C)ccc1F
InChIInChI=1S/C16H17ClFNO2/c1-9-7-13(16(20)10(2)17)11(3)19(9)12-5-6-14(18)15(8-12)21-4/h5-8,10H,1-4H3
InChIKeyQVGIGPVDCQHVLX-UHFFFAOYSA-N
XLogP4.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.05
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

2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107800028
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
1-(4-chlorophenyl)-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxamide
CID 47065466
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 35864833

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 114840429) is 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is COc1cc(-n2c(C)cc(C(=O)C(C)Cl)c2C)ccc1F.
What is the InChIKey of 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is QVGIGPVDCQHVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-9-7-13(16(20)10(2)17)11(3)19(9)12-5-6-14(18)15(8-12)21-4/h5-8,10H,1-4H3.
What are the key properties of 2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 309.77 g/mol, XLogP of 4.05, 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-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 114840429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).