(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone

C14H15Cl2NO2 — CID 131928651

IUPAC(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone
SMILESCCC1C=CCN1C(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO2/c1-3-10-5-4-6-17(10)14(18)9-7-11(15)13(19-2)12(16)8-9/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyXFKOUHLXXKRADZ-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.79
Rot. Bonds3

About (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone

(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone (PubChem CID 131928651) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone
PubChem CID131928651
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone
SMILESCCC1C=CCN1C(=O)c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO2/c1-3-10-5-4-6-17(10)14(18)9-7-11(15)13(19-2)12(16)8-9/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyXFKOUHLXXKRADZ-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone
CID 934690
(3,5-dichloro-4-methoxyphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208657
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
(3,5-dichloro-4-methoxyphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43048100
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 124685615
[(2S)-2-(aminomethyl)-2,5-dihydropyrrol-1-yl]-phenylmethanone
CID 68890298
4-(3,5-dichloro-4-methoxybenzoyl)piperazine-2,6-dione
CID 66083921
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone (CID 131928651) is (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone is CCC1C=CCN1C(=O)c1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is XFKOUHLXXKRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-3-10-5-4-6-17(10)14(18)9-7-11(15)13(19-2)12(16)8-9/h4-5,7-8,10H,3,6H2,1-2H3.
What are the key properties of (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone?
(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 300.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 131928651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).