4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one

C23H19ClN2O2 — CID 155513549

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one
SMILESO=c1cc(N2CCN(c3ccc(Cl)cc3)CC2)c2ccc3ccccc3c2o1
InChIInChI=1S/C23H19ClN2O2/c24-17-6-8-18(9-7-17)25-11-13-26(14-12-25)21-15-22(27)28-23-19-4-2-1-3-16(19)5-10-20(21)23/h1-10,15H,11-14H2
InChIKeyHHWYCBUVLFJTEE-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.93
Rot. Bonds2

About 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one

4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one (PubChem CID 155513549) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one
PubChem CID155513549
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one
SMILESO=c1cc(N2CCN(c3ccc(Cl)cc3)CC2)c2ccc3ccccc3c2o1
InChIInChI=1S/C23H19ClN2O2/c24-17-6-8-18(9-7-17)25-11-13-26(14-12-25)21-15-22(27)28-23-19-4-2-1-3-16(19)5-10-20(21)23/h1-10,15H,11-14H2
InChIKeyHHWYCBUVLFJTEE-UHFFFAOYSA-N
XLogP4.93
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one (CID 155513549) is 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one is O=c1cc(N2CCN(c3ccc(Cl)cc3)CC2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The InChIKey is HHWYCBUVLFJTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c24-17-6-8-18(9-7-17)25-11-13-26(14-12-25)21-15-22(27)28-23-19-4-2-1-3-16(19)5-10-20(21)23/h1-10,15H,11-14H2.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one?
4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one has a molecular weight of 390.87 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]benzo[h]chromen-2-one is sourced from PubChem (CID 155513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).