4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C23H22Cl2N2O3 — CID 37446051

IUPAC4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H22Cl2N2O3/c1-14-3-5-18-16(11-21(28)30-22(18)15(14)2)13-26-7-9-27(10-8-26)23(29)19-6-4-17(24)12-20(19)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRISXZYDLLQSKAC-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.67
Rot. Bonds3

About 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 37446051) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID37446051
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H22Cl2N2O3/c1-14-3-5-18-16(11-21(28)30-22(18)15(14)2)13-26-7-9-27(10-8-26)23(29)19-6-4-17(24)12-20(19)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRISXZYDLLQSKAC-UHFFFAOYSA-N
XLogP4.67
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.67
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

7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
CID 8986395
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
(2,4-dichlorophenyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 52541764

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 37446051) is 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is RISXZYDLLQSKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-14-3-5-18-16(11-21(28)30-22(18)15(14)2)13-26-7-9-27(10-8-26)23(29)19-6-4-17(24)12-20(19)25/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 445.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 37446051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).