3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one

C21H18Cl2N2O3 — CID 2198290

IUPAC3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-16-10-15-11-17(21(27)28-19(15)18(23)12-16)20(26)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyQRXSMQGKZYZGNU-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.06
Rot. Bonds3

About 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one

3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one (PubChem CID 2198290) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one
PubChem CID2198290
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-16-10-15-11-17(21(27)28-19(15)18(23)12-16)20(26)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyQRXSMQGKZYZGNU-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one (CID 2198290) is 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one is O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one?
The InChIKey is QRXSMQGKZYZGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c22-16-10-15-11-17(21(27)28-19(15)18(23)12-16)20(26)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one?
3-(4-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-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-benzylpiperazine-1-carbonyl)-6,8-dichlorochromen-2-one is sourced from PubChem (CID 2198290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).