8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one

C27H25ClN2O3 — CID 5451602

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C27H25ClN2O3/c28-21-8-6-20(7-9-21)24-18-33-27-22(26(24)32)10-11-25(31)23(27)17-30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18,31H,12-17H2
InChIKeySIMYSFRVSLNZHC-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.14
Rot. Bonds5

About 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one

8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one (PubChem CID 5451602) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
PubChem CID5451602
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C27H25ClN2O3/c28-21-8-6-20(7-9-21)24-18-33-27-22(26(24)32)10-11-25(31)23(27)17-30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18,31H,12-17H2
InChIKeySIMYSFRVSLNZHC-UHFFFAOYSA-N
XLogP5.14
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one (CID 5451602) is 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one is O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one?
The InChIKey is SIMYSFRVSLNZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c28-21-8-6-20(7-9-21)24-18-33-27-22(26(24)32)10-11-25(31)23(27)17-30-14-12-29(13-15-30)16-19-4-2-1-3-5-19/h1-11,18,31H,12-17H2.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one?
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one has a molecular weight of 460.96 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one is sourced from PubChem (CID 5451602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).