4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one

C23H26N2O5 — CID 118717712

IUPAC4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESCOc1cccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)c1
InChIInChI=1S/C23H26N2O5/c1-28-19-6-4-5-17(13-19)25-11-9-24(10-12-25)15-18(26)16-29-22-14-23(27)30-21-8-3-2-7-20(21)22/h2-8,13-14,18,26H,9-12,15-16H2,1H3
InChIKeyYTZJHDWIXNYJLD-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.36
Rot. Bonds7

About 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one

4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one (PubChem CID 118717712) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one
PubChem CID118717712
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESCOc1cccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)c1
InChIInChI=1S/C23H26N2O5/c1-28-19-6-4-5-17(13-19)25-11-9-24(10-12-25)15-18(26)16-29-22-14-23(27)30-21-8-3-2-7-20(21)22/h2-8,13-14,18,26H,9-12,15-16H2,1H3
InChIKeyYTZJHDWIXNYJLD-UHFFFAOYSA-N
XLogP2.36
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The IUPAC name of 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one (CID 118717712) is 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one is COc1cccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)c1.
What is the InChIKey of 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The InChIKey is YTZJHDWIXNYJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-28-19-6-4-5-17(13-19)25-11-9-24(10-12-25)15-18(26)16-29-22-14-23(27)30-21-8-3-2-7-20(21)22/h2-8,13-14,18,26H,9-12,15-16H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one?
4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one has a molecular weight of 410.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 118717712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).