7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one

C26H32N2O3 — CID 102303977

IUPAC7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
SMILESCC(C)c1ccc(-c2coc3cc(OCCCCN4CCNCC4)ccc3c2=O)cc1
InChIInChI=1S/C26H32N2O3/c1-19(2)20-5-7-21(8-6-20)24-18-31-25-17-22(9-10-23(25)26(24)29)30-16-4-3-13-28-14-11-27-12-15-28/h5-10,17-19,27H,3-4,11-16H2,1-2H3
InChIKeyJHXDFQWGEDEDGB-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.65
Rot. Bonds8

About 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one

7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one (PubChem CID 102303977) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one.

Molecular Properties

Compound Name7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
PubChem CID102303977
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
SMILESCC(C)c1ccc(-c2coc3cc(OCCCCN4CCNCC4)ccc3c2=O)cc1
InChIInChI=1S/C26H32N2O3/c1-19(2)20-5-7-21(8-6-20)24-18-31-25-17-22(9-10-23(25)26(24)29)30-16-4-3-13-28-14-11-27-12-15-28/h5-10,17-19,27H,3-4,11-16H2,1-2H3
InChIKeyJHXDFQWGEDEDGB-UHFFFAOYSA-N
XLogP4.65
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
3-phenyl-7-[2-[4-(piperazine-1-carbonyl)phenoxy]ethoxy]chromen-4-one
CID 10457421
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
2-[4-[5-[(3-phenyl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064629
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 25065250
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
CID 69170887
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630

Frequently Asked Questions

What is the IUPAC name of 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one?
The IUPAC name of 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one (CID 102303977) is 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one.
What is the SMILES notation for 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one?
The canonical SMILES for 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one is CC(C)c1ccc(-c2coc3cc(OCCCCN4CCNCC4)ccc3c2=O)cc1.
What is the InChIKey of 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one?
The InChIKey is JHXDFQWGEDEDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(2)20-5-7-21(8-6-20)24-18-31-25-17-22(9-10-23(25)26(24)29)30-16-4-3-13-28-14-11-27-12-15-28/h5-10,17-19,27H,3-4,11-16H2,1-2H3.
What are the key properties of 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one?
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one has a molecular weight of 420.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one is sourced from PubChem (CID 102303977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).