5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one

C23H26N2O5 — CID 155301364

IUPAC5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one
SMILESCC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C23H26N2O5/c1-14(2)29-22-19(28)12-17(26)21-18(27)13-20(30-23(21)22)15-4-6-16(7-5-15)25-10-8-24(3)9-11-25/h4-7,12-14,26,28H,8-11H2,1-3H3
InChIKeyYKWRNJWUWNVZOD-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.41
Rot. Bonds4

About 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one

5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one (PubChem CID 155301364) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one
PubChem CID155301364
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one
SMILESCC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C23H26N2O5/c1-14(2)29-22-19(28)12-17(26)21-18(27)13-20(30-23(21)22)15-4-6-16(7-5-15)25-10-8-24(3)9-11-25/h4-7,12-14,26,28H,8-11H2,1-3H3
InChIKeyYKWRNJWUWNVZOD-UHFFFAOYSA-N
XLogP3.41
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one (CID 155301364) is 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one is CC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12.
What is the InChIKey of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one?
The InChIKey is YKWRNJWUWNVZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14(2)29-22-19(28)12-17(26)21-18(27)13-20(30-23(21)22)15-4-6-16(7-5-15)25-10-8-24(3)9-11-25/h4-7,12-14,26,28H,8-11H2,1-3H3.
What are the key properties of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one?
5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one has a molecular weight of 410.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one is sourced from PubChem (CID 155301364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).