2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one

C25H28N2O5 — CID 1409416

IUPAC2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
SMILESCOc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H28N2O5/c1-16-13-17(2)23-20(14-16)22(29)25(24(32-23)18-5-7-19(30-4)8-6-18)31-15-21(28)27-11-9-26(3)10-12-27/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyYPKWBTLRCUEPTO-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.24
Rot. Bonds5

About 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one

2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one (PubChem CID 1409416) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
PubChem CID1409416
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
SMILESCOc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H28N2O5/c1-16-13-17(2)23-20(14-16)22(29)25(24(32-23)18-5-7-19(30-4)8-6-18)31-15-21(28)27-11-9-26(3)10-12-27/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyYPKWBTLRCUEPTO-UHFFFAOYSA-N
XLogP3.24
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6,8-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 1409338
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409351
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxy-N-(4-ethoxyphenyl)acetamide
CID 1409490
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
8-methoxy-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]chromen-2-one
CID 29126866
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
CID 20999579
3-[2-(1H-indol-3-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409356
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 25238363
2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 1409463
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one (CID 1409416) is 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one is COc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one?
The InChIKey is YPKWBTLRCUEPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-13-17(2)23-20(14-16)22(29)25(24(32-23)18-5-7-19(30-4)8-6-18)31-15-21(28)27-11-9-26(3)10-12-27/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one?
2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one has a molecular weight of 436.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one is sourced from PubChem (CID 1409416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).