8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one

C26H32N2O7 — CID 164618635

IUPAC8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(N4CC(C)NC(C)C4)cc3)oc2c1OCC(OC)OC
InChIInChI=1S/C26H32N2O7/c1-15-12-28(13-16(2)27-15)18-8-6-17(7-9-18)21-10-19(29)24-20(30)11-22(31-3)25(26(24)35-21)34-14-23(32-4)33-5/h6-11,15-16,23,27,30H,12-14H2,1-5H3
InChIKeyGHIKBBJLVSUFGF-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.36
Rot. Bonds8

About 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one

8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one (PubChem CID 164618635) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one
PubChem CID164618635
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(N4CC(C)NC(C)C4)cc3)oc2c1OCC(OC)OC
InChIInChI=1S/C26H32N2O7/c1-15-12-28(13-16(2)27-15)18-8-6-17(7-9-18)21-10-19(29)24-20(30)11-22(31-3)25(26(24)35-21)34-14-23(32-4)33-5/h6-11,15-16,23,27,30H,12-14H2,1-5H3
InChIKeyGHIKBBJLVSUFGF-UHFFFAOYSA-N
XLogP3.36
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one (CID 164618635) is 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc(N4CC(C)NC(C)C4)cc3)oc2c1OCC(OC)OC.
What is the InChIKey of 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is GHIKBBJLVSUFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-15-12-28(13-16(2)27-15)18-8-6-17(7-9-18)21-10-19(29)24-20(30)11-22(31-3)25(26(24)35-21)34-14-23(32-4)33-5/h6-11,15-16,23,27,30H,12-14H2,1-5H3.
What are the key properties of 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one?
8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 484.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethoxyethoxy)-2-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 164618635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).