5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one

C24H28N2O5 — CID 57398925

IUPAC5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
SMILESCOc1c(OCCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C24H28N2O5/c1-25-10-12-26(13-11-25)9-6-14-30-21-16-20-22(23(28)24(21)29-2)18(27)15-19(31-20)17-7-4-3-5-8-17/h3-5,7-8,15-16,28H,6,9-14H2,1-2H3
InChIKeyBUSXZVAQGHCNLL-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.19
Rot. Bonds7

About 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one

5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one (PubChem CID 57398925) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
PubChem CID57398925
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
SMILESCOc1c(OCCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C24H28N2O5/c1-25-10-12-26(13-11-25)9-6-14-30-21-16-20-22(23(28)24(21)29-2)18(27)15-19(31-20)17-7-4-3-5-8-17/h3-5,7-8,15-16,28H,6,9-14H2,1-2H3
InChIKeyBUSXZVAQGHCNLL-UHFFFAOYSA-N
XLogP3.19
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
CID 58966182
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
5-hydroxy-6,7-dimethoxy-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]chromen-4-one
CID 142727332
5-hydroxy-6-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;5-hydroxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-phenylchromen-4-one;5-hydroxy-7-(4-morpholin-4-ylbutoxy)-2-phenylchromen-4-one;5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 159201474
7-[3-(dimethylamino)propoxy]-5-hydroxy-2-phenylchromen-4-one;(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate;(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate;5-hydroxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one;5-hydroxy-7-(3-morpholin-4-ylpropoxy)-2-phenylchromen-4-one;5-hydroxy-2-phenyl-7-(3-piperidin-1-ylpropoxy)chromen-4-one
CID 160908863
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 72714780
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
5-hydroxy-2-phenyl-6,7-bis(phenylmethoxy)chromen-4-one;2-phenylchromen-4-one
CID 66878364

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one (CID 57398925) is 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one is COc1c(OCCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc(=O)c2c1O.
What is the InChIKey of 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one?
The InChIKey is BUSXZVAQGHCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-25-10-12-26(13-11-25)9-6-14-30-21-16-20-22(23(28)24(21)29-2)18(27)15-19(31-20)17-7-4-3-5-8-17/h3-5,7-8,15-16,28H,6,9-14H2,1-2H3.
What are the key properties of 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one?
5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one has a molecular weight of 424.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 57398925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).