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

C18H20ClNO3 — CID 69275411

IUPAC1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1Cl
InChIInChI=1S/C18H20ClNO3/c1-6-23-16-8-7-14(9-15(16)19)20-10(2)17(12(4)21)18(11(20)3)13(5)22/h7-9H,6H2,1-5H3
InChIKeyYUEJGVXHMRVSMW-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.55
Rot. Bonds5

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

1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 69275411) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID69275411
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1Cl
InChIInChI=1S/C18H20ClNO3/c1-6-23-16-8-7-14(9-15(16)19)20-10(2)17(12(4)21)18(11(20)3)13(5)22/h7-9H,6H2,1-5H3
InChIKeyYUEJGVXHMRVSMW-UHFFFAOYSA-N
XLogP4.55
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dichloro-6-ethoxyphenyl)ethanone
CID 171007787
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
3-chloro-4-ethoxybenzoate
CID 6927202
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
1-[6-chloro-2-(difluoromethyl)-3-ethoxyphenyl]ethanone
CID 171002747
1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
CID 43394734
(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 21209192
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 69275411) is 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1Cl.
What is the InChIKey of 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is YUEJGVXHMRVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-6-23-16-8-7-14(9-15(16)19)20-10(2)17(12(4)21)18(11(20)3)13(5)22/h7-9H,6H2,1-5H3.
What are the key properties of 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 333.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 69275411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).