3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one

C23H26N2O3 — CID 11090179

IUPAC3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
SMILESO=c1c(-c2ccccc2)coc2cc(OCCCCN3CCNCC3)ccc12
InChIInChI=1S/C23H26N2O3/c26-23-20-9-8-19(27-15-5-4-12-25-13-10-24-11-14-25)16-22(20)28-17-21(23)18-6-2-1-3-7-18/h1-3,6-9,16-17,24H,4-5,10-15H2
InChIKeyRCMUMKXPLBVHIM-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.52
Rot. Bonds7

About 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one

3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one (PubChem CID 11090179) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one.

Molecular Properties

Compound Name3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
PubChem CID11090179
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
SMILESO=c1c(-c2ccccc2)coc2cc(OCCCCN3CCNCC3)ccc12
InChIInChI=1S/C23H26N2O3/c26-23-20-9-8-19(27-15-5-4-12-25-13-10-24-11-14-25)16-22(20)28-17-21(23)18-6-2-1-3-7-18/h1-3,6-9,16-17,24H,4-5,10-15H2
InChIKeyRCMUMKXPLBVHIM-UHFFFAOYSA-N
XLogP3.52
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.52
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

7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-phenyl-7-[2-[4-(piperazine-1-carbonyl)phenoxy]ethoxy]chromen-4-one
CID 10457421
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
7-[2-(1-methylpiperidin-2-yl)ethoxy]-3-phenylchromen-4-one
CID 12918919

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one?
The IUPAC name of 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one (CID 11090179) is 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one.
What is the SMILES notation for 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one?
The canonical SMILES for 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one is O=c1c(-c2ccccc2)coc2cc(OCCCCN3CCNCC3)ccc12.
What is the InChIKey of 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one?
The InChIKey is RCMUMKXPLBVHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-23-20-9-8-19(27-15-5-4-12-25-13-10-24-11-14-25)16-22(20)28-17-21(23)18-6-2-1-3-7-18/h1-3,6-9,16-17,24H,4-5,10-15H2.
What are the key properties of 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one?
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one has a molecular weight of 378.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one is sourced from PubChem (CID 11090179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).