1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one

C21H25ClN2O3 — CID 58387212

IUPAC1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one
SMILESO=C(CCCCN1CCOCC1)Cc1ccn(C(=O)c2ccccc2)c1Cl
InChIInChI=1S/C21H25ClN2O3/c22-20-18(9-11-24(20)21(26)17-6-2-1-3-7-17)16-19(25)8-4-5-10-23-12-14-27-15-13-23/h1-3,6-7,9,11H,4-5,8,10,12-16H2
InChIKeyACMMRAWXFNRHCY-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.44
Rot. Bonds8

About 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one

1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one (PubChem CID 58387212) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one.

Molecular Properties

Compound Name1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one
PubChem CID58387212
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one
SMILESO=C(CCCCN1CCOCC1)Cc1ccn(C(=O)c2ccccc2)c1Cl
InChIInChI=1S/C21H25ClN2O3/c22-20-18(9-11-24(20)21(26)17-6-2-1-3-7-17)16-19(25)8-4-5-10-23-12-14-27-15-13-23/h1-3,6-7,9,11H,4-5,8,10,12-16H2
InChIKeyACMMRAWXFNRHCY-UHFFFAOYSA-N
XLogP3.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzoyl-2-chloropyrrol-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 11741077
4-[2-(3-morpholin-4-ylpropyl)phenyl]-1-phenylbutan-1-one
CID 54071748
6-morpholin-4-yl-1,1-diphenylhexan-3-one
CID 159280130
N-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 67379055
N-(3-morpholin-4-ylpropyl)-4-oxo-4-phenylbutanamide
CID 6734075
(5-benzoyl-1,4,5-oxadiazepan-4-yl)-phenylmethanone
CID 12845384
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
2-(4-morpholin-4-ylbutyl)phenol
CID 142043469
N-(3-morpholin-4-ylpropyl)-2-phenylpent-2-enamide
CID 140983170
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one?
The IUPAC name of 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one (CID 58387212) is 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one.
What is the SMILES notation for 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one?
The canonical SMILES for 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one is O=C(CCCCN1CCOCC1)Cc1ccn(C(=O)c2ccccc2)c1Cl.
What is the InChIKey of 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one?
The InChIKey is ACMMRAWXFNRHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-20-18(9-11-24(20)21(26)17-6-2-1-3-7-17)16-19(25)8-4-5-10-23-12-14-27-15-13-23/h1-3,6-7,9,11H,4-5,8,10,12-16H2.
What are the key properties of 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one?
1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one has a molecular weight of 388.90 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoyl-2-chloropyrrol-3-yl)-6-morpholin-4-ylhexan-2-one is sourced from PubChem (CID 58387212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).