(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one

C17H17Cl2NO3 — CID 8938836

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C17H17Cl2NO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-12(18)5-13(19)7-14/h5-7,11,20H,1-4H3/t11-/m0/s1
InChIKeyNRCBVAPJAKMPFO-NSHDSACASA-N
MW354.23 g/mol
LogP4.79
Rot. Bonds5

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one (PubChem CID 8938836) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
PubChem CID8938836
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C17H17Cl2NO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-12(18)5-13(19)7-14/h5-7,11,20H,1-4H3/t11-/m0/s1
InChIKeyNRCBVAPJAKMPFO-NSHDSACASA-N
XLogP4.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8939650
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 8880777
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 8941965
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
CID 18097371

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one (CID 8938836) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2cc(Cl)cc(Cl)c2)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one?
The InChIKey is NRCBVAPJAKMPFO-NSHDSACASA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-12(18)5-13(19)7-14/h5-7,11,20H,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one has a molecular weight of 354.23 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 8938836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).