6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

C22H23ClN2O2 — CID 8725094

IUPAC6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(c4ccccc4C)CC3)c2cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-15-5-3-4-6-20(15)25-9-7-24(8-10-25)14-17-12-22(26)27-21-11-16(2)19(23)13-18(17)21/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyRKYWXYNXEOFZIC-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.39
Rot. Bonds3

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

6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 8725094) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID8725094
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(c4ccccc4C)CC3)c2cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-15-5-3-4-6-20(15)25-9-7-24(8-10-25)14-17-12-22(26)27-21-11-16(2)19(23)13-18(17)21/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyRKYWXYNXEOFZIC-UHFFFAOYSA-N
XLogP4.39
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.39
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-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
CID 9347319
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
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
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 8725094) is 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(c4ccccc4C)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is RKYWXYNXEOFZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15-5-3-4-6-20(15)25-9-7-24(8-10-25)14-17-12-22(26)27-21-11-16(2)19(23)13-18(17)21/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 382.89 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 8725094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).