5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one

C33H30N2O8 — CID 71827191

IUPAC5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1ccc2occ(C(CC(=O)N3CCN(C)CC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1
InChIInChI=1S/C33H30N2O8/c1-34-10-12-35(13-11-34)29(39)15-21(23-18-42-27-9-8-20(41-2)14-22(27)32(23)40)30-24(36)16-25(37)31-26(38)17-28(43-33(30)31)19-6-4-3-5-7-19/h3-9,14,16-18,21,36-37H,10-13,15H2,1-2H3
InChIKeySWGLUUYCLNQDOW-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.28
Rot. Bonds6

About 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one

5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one (PubChem CID 71827191) has the molecular formula C33H30N2O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one
PubChem CID71827191
Molecular FormulaC33H30N2O8
Molecular Weight582.61 g/mol
Exact Mass582.20
IUPAC Name5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1ccc2occ(C(CC(=O)N3CCN(C)CC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1
InChIInChI=1S/C33H30N2O8/c1-34-10-12-35(13-11-34)29(39)15-21(23-18-42-27-9-8-20(41-2)14-22(27)32(23)40)30-24(36)16-25(37)31-26(38)17-28(43-33(30)31)19-6-4-3-5-7-19/h3-9,14,16-18,21,36-37H,10-13,15H2,1-2H3
InChIKeySWGLUUYCLNQDOW-UHFFFAOYSA-N
XLogP4.28
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one (CID 71827191) is 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one is COc1ccc2occ(C(CC(=O)N3CCN(C)CC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)c2c1.
What is the InChIKey of 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one?
The InChIKey is SWGLUUYCLNQDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8/c1-34-10-12-35(13-11-34)29(39)15-21(23-18-42-27-9-8-20(41-2)14-22(27)32(23)40)30-24(36)16-25(37)31-26(38)17-28(43-33(30)31)19-6-4-3-5-7-19/h3-9,14,16-18,21,36-37H,10-13,15H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one?
5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one has a molecular weight of 582.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one is sourced from PubChem (CID 71827191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).