3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

C21H22N2O6 — CID 165142365

IUPAC3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C21H22N2O6/c1-22-7-9-23(10-8-22)13-5-3-12(4-6-13)19-18(27)17(26)16-14(24)11-15(25)20(28-2)21(16)29-19/h3-6,11,24-25,27H,7-10H2,1-2H3
InChIKeyWJYVUDFJPRZYIT-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.34
Rot. Bonds3

About 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (PubChem CID 165142365) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
PubChem CID165142365
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C21H22N2O6/c1-22-7-9-23(10-8-22)13-5-3-12(4-6-13)19-18(27)17(26)16-14(24)11-15(25)20(28-2)21(16)29-19/h3-6,11,24-25,27H,7-10H2,1-2H3
InChIKeyWJYVUDFJPRZYIT-UHFFFAOYSA-N
XLogP2.34
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3,5,7-trihydroxy-8-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 165142376
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
CID 25201769
4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
CID 155520387
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one
CID 89113943
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 52938939
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate
CID 14583402

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (CID 165142365) is 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is COc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(N4CCN(C)CC4)cc3)oc12.
What is the InChIKey of 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The InChIKey is WJYVUDFJPRZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-22-7-9-23(10-8-22)13-5-3-12(4-6-13)19-18(27)17(26)16-14(24)11-15(25)20(28-2)21(16)29-19/h3-6,11,24-25,27H,7-10H2,1-2H3.
What are the key properties of 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one has a molecular weight of 398.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is sourced from PubChem (CID 165142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).