1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one

C25H24N2O3 — CID 665748

IUPAC1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1
InChIInChI=1S/C25H24N2O3/c1-29-21-9-7-20(8-10-21)27-14-12-26(13-15-27)17-19-16-24(28)30-23-11-6-18-4-2-3-5-22(18)25(19)23/h2-11,16H,12-15,17H2,1H3
InChIKeyKIZGKKTWCCXTRD-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.28
Rot. Bonds4

About 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 665748) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID665748
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1
InChIInChI=1S/C25H24N2O3/c1-29-21-9-7-20(8-10-21)27-14-12-26(13-15-27)17-19-16-24(28)30-23-11-6-18-4-2-3-5-22(18)25(19)23/h2-11,16H,12-15,17H2,1H3
InChIKeyKIZGKKTWCCXTRD-UHFFFAOYSA-N
XLogP4.28
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one (CID 665748) is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one is COc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is KIZGKKTWCCXTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-29-21-9-7-20(8-10-21)27-14-12-26(13-15-27)17-19-16-24(28)30-23-11-6-18-4-2-3-5-22(18)25(19)23/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 400.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 665748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).