3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one

C30H32N2O4 — CID 54759747

IUPAC3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(O)ccc12
InChIInChI=1S/C30H32N2O4/c33-25-10-13-27-29(20-25)36-22-28(30(27)34)24-8-11-26(12-9-24)35-19-5-4-14-31-15-17-32(18-16-31)21-23-6-2-1-3-7-23/h1-3,6-13,20,22,33H,4-5,14-19,21H2
InChIKeyWBFPJNYYUNUYCQ-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.14
Rot. Bonds9

About 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one

3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one (PubChem CID 54759747) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
PubChem CID54759747
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(O)ccc12
InChIInChI=1S/C30H32N2O4/c33-25-10-13-27-29(20-25)36-22-28(30(27)34)24-8-11-26(12-9-24)35-19-5-4-14-31-15-17-32(18-16-31)21-23-6-2-1-3-7-23/h1-3,6-13,20,22,33H,4-5,14-19,21H2
InChIKeyWBFPJNYYUNUYCQ-UHFFFAOYSA-N
XLogP5.14
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
CID 69170887
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 71664471
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one (CID 54759747) is 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one is O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(O)ccc12.
What is the InChIKey of 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one?
The InChIKey is WBFPJNYYUNUYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c33-25-10-13-27-29(20-25)36-22-28(30(27)34)24-8-11-26(12-9-24)35-19-5-4-14-31-15-17-32(18-16-31)21-23-6-2-1-3-7-23/h1-3,6-13,20,22,33H,4-5,14-19,21H2.
What are the key properties of 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one?
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one has a molecular weight of 484.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 54759747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).