6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one

C22H23ClN2O3 — CID 2078040

IUPAC6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1
InChIInChI=1S/C22H23ClN2O3/c1-15-11-21-17(13-18(15)23)16(12-22(26)28-21)14-24-7-9-25(10-8-24)19-5-3-4-6-20(19)27-2/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyBTWSCDLZASMLDG-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.09
Rot. Bonds4

About 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one

6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 2078040) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
PubChem CID2078040
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1
InChIInChI=1S/C22H23ClN2O3/c1-15-11-21-17(13-18(15)23)16(12-22(26)28-21)14-24-7-9-25(10-8-24)19-5-3-4-6-20(19)27-2/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyBTWSCDLZASMLDG-UHFFFAOYSA-N
XLogP4.09
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one (CID 2078040) is 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one is COc1ccccc1N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is BTWSCDLZASMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-15-11-21-17(13-18(15)23)16(12-22(26)28-21)14-24-7-9-25(10-8-24)19-5-3-4-6-20(19)27-2/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one?
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 398.89 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 2078040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).