4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one

C24H22N2O3 — CID 155527256

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one
SMILESCOc1cccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)c1
InChIInChI=1S/C24H22N2O3/c1-28-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22-16-23(27)29-24-20-8-3-2-5-17(20)9-10-21(22)24/h2-10,15-16H,11-14H2,1H3
InChIKeyTUHUEHYFFXNQCM-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.28
Rot. Bonds3

About 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one

4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one (PubChem CID 155527256) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one
PubChem CID155527256
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one
SMILESCOc1cccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)c1
InChIInChI=1S/C24H22N2O3/c1-28-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22-16-23(27)29-24-20-8-3-2-5-17(20)9-10-21(22)24/h2-10,15-16H,11-14H2,1H3
InChIKeyTUHUEHYFFXNQCM-UHFFFAOYSA-N
XLogP4.28
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one (CID 155527256) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one is COc1cccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one?
The InChIKey is TUHUEHYFFXNQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-28-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22-16-23(27)29-24-20-8-3-2-5-17(20)9-10-21(22)24/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one?
4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one has a molecular weight of 386.45 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one is sourced from PubChem (CID 155527256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).