7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one

C20H19ClN2O2 — CID 15431691

IUPAC7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESO=c1ccc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2o1
InChIInChI=1S/C20H19ClN2O2/c21-17-3-1-2-4-18(17)23-11-9-22(10-12-23)14-15-5-6-16-7-8-20(24)25-19(16)13-15/h1-8,13H,9-12,14H2
InChIKeyQRBCKXQJBNGUAZ-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.77
Rot. Bonds3

About 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one

7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 15431691) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID15431691
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESO=c1ccc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2o1
InChIInChI=1S/C20H19ClN2O2/c21-17-3-1-2-4-18(17)23-11-9-22(10-12-23)14-15-5-6-16-7-8-20(24)25-19(16)13-15/h1-8,13H,9-12,14H2
InChIKeyQRBCKXQJBNGUAZ-UHFFFAOYSA-N
XLogP3.77
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
4-(4-benzylpiperazin-1-yl)benzo[h]chromen-2-one
CID 155532553
7-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 134098503
[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62417134
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile
CID 10252660
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-indole;5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indole;5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1H-indole
CID 157380297
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858807
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one (CID 15431691) is 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one is O=c1ccc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2o1.
What is the InChIKey of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is QRBCKXQJBNGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-17-3-1-2-4-18(17)23-11-9-22(10-12-23)14-15-5-6-16-7-8-20(24)25-19(16)13-15/h1-8,13H,9-12,14H2.
What are the key properties of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one?
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 354.84 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 15431691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).