3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one

C21H18N2O4 — CID 1143426

IUPAC3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H18N2O4/c24-19(15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)17-14-16-8-4-5-9-18(16)27-21(17)26/h1-9,14H,10-13H2
InChIKeyYBJQFYCTDMHHMH-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.39
Rot. Bonds2

About 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one

3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 1143426) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one
PubChem CID1143426
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H18N2O4/c24-19(15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)17-14-16-8-4-5-9-18(16)27-21(17)26/h1-9,14H,10-13H2
InChIKeyYBJQFYCTDMHHMH-UHFFFAOYSA-N
XLogP2.39
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.39
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-benzoylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one (CID 1143426) is 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one is O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is YBJQFYCTDMHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19(15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)17-14-16-8-4-5-9-18(16)27-21(17)26/h1-9,14H,10-13H2.
What are the key properties of 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one?
3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 362.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 1143426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).