3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one

C21H18Cl2N2O3 — CID 86903574

IUPAC3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-17-6-3-5-15(19(17)23)13-24-8-10-25(11-9-24)20(26)16-12-14-4-1-2-7-18(14)28-21(16)27/h1-7,12H,8-11,13H2
InChIKeyBDPWITHLJDSJDA-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.06
Rot. Bonds3

About 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 86903574) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID86903574
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-17-6-3-5-15(19(17)23)13-24-8-10-25(11-9-24)20(26)16-12-14-4-1-2-7-18(14)28-21(16)27/h1-7,12H,8-11,13H2
InChIKeyBDPWITHLJDSJDA-UHFFFAOYSA-N
XLogP4.06
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.06
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

3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 23608188
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one (CID 86903574) is 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is BDPWITHLJDSJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c22-17-6-3-5-15(19(17)23)13-24-8-10-25(11-9-24)20(26)16-12-14-4-1-2-7-18(14)28-21(16)27/h1-7,12H,8-11,13H2.
What are the key properties of 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 417.29 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 86903574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).