7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one

C45H54N4O5 — CID 162676067

IUPAC7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIInChI=1S/C45H54N4O5/c50-42-31-40(53-30-10-8-20-47-23-27-49(28-24-47)34-37-13-5-2-6-14-37)32-43-44(42)45(51)41(35-54-43)38-15-17-39(18-16-38)52-29-9-7-19-46-21-25-48(26-22-46)33-36-11-3-1-4-12-36/h1-6,11-18,31-32,35,50H,7-10,19-30,33-34H2
InChIKeyUIHDOYWEDATPEW-UHFFFAOYSA-N
MW730.95 g/mol
LogP7.12
Rot. Bonds17

About 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one

7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one (PubChem CID 162676067) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one.

Molecular Properties

Compound Name7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
PubChem CID162676067
Molecular FormulaC45H54N4O5
Molecular Weight730.95 g/mol
Exact Mass730.41
IUPAC Name7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
SMILESO=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIInChI=1S/C45H54N4O5/c50-42-31-40(53-30-10-8-20-47-23-27-49(28-24-47)34-37-13-5-2-6-14-37)32-43-44(42)45(51)41(35-54-43)38-15-17-39(18-16-38)52-29-9-7-19-46-21-25-48(26-22-46)33-36-11-3-1-4-12-36/h1-6,11-18,31-32,35,50H,7-10,19-30,33-34H2
InChIKeyUIHDOYWEDATPEW-UHFFFAOYSA-N
XLogP7.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 71664471
5-hydroxy-7-(4-oxo-4-piperazin-1-ylbutoxy)-3-phenylchromen-4-one
CID 10949584
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 141260005
5-hydroxy-7-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 141259926
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
CID 71664265
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
CID 24971216

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The IUPAC name of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one (CID 162676067) is 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one.
What is the SMILES notation for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The canonical SMILES for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one is O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12.
What is the InChIKey of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The InChIKey is UIHDOYWEDATPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O5/c50-42-31-40(53-30-10-8-20-47-23-27-49(28-24-47)34-37-13-5-2-6-14-37)32-43-44(42)45(51)41(35-54-43)38-15-17-39(18-16-38)52-29-9-7-19-46-21-25-48(26-22-46)33-36-11-3-1-4-12-36/h1-6,11-18,31-32,35,50H,7-10,19-30,33-34H2.
What are the key properties of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one has a molecular weight of 730.95 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one is sourced from PubChem (CID 162676067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).