7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one

C25H28N2O4 — CID 10971851

IUPAC7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
SMILESCC(=O)N1CCN(CCCCOc2ccc3c(=O)c(-c4ccccc4)coc3c2)CC1
InChIInChI=1S/C25H28N2O4/c1-19(28)27-14-12-26(13-15-27)11-5-6-16-30-21-9-10-22-24(17-21)31-18-23(25(22)29)20-7-3-2-4-8-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeyXAXMFDYLJVUYLD-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.78
Rot. Bonds7

About 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one

7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one (PubChem CID 10971851) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
PubChem CID10971851
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
SMILESCC(=O)N1CCN(CCCCOc2ccc3c(=O)c(-c4ccccc4)coc3c2)CC1
InChIInChI=1S/C25H28N2O4/c1-19(28)27-14-12-26(13-15-27)11-5-6-16-30-21-9-10-22-24(17-21)31-18-23(25(22)29)20-7-3-2-4-8-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeyXAXMFDYLJVUYLD-UHFFFAOYSA-N
XLogP3.78
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
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
2-[4-[5-[(3-phenyl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064629
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
3-phenyl-7-[2-[4-(piperazine-1-carbonyl)phenoxy]ethoxy]chromen-4-one
CID 10457421
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
CID 121309110

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one?
The IUPAC name of 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one (CID 10971851) is 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one.
What is the SMILES notation for 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one?
The canonical SMILES for 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one is CC(=O)N1CCN(CCCCOc2ccc3c(=O)c(-c4ccccc4)coc3c2)CC1.
What is the InChIKey of 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one?
The InChIKey is XAXMFDYLJVUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-19(28)27-14-12-26(13-15-27)11-5-6-16-30-21-9-10-22-24(17-21)31-18-23(25(22)29)20-7-3-2-4-8-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3.
What are the key properties of 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one?
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one has a molecular weight of 420.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one is sourced from PubChem (CID 10971851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).