4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one

C24H26N2O4 — CID 7643801

IUPAC4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
SMILESCc1cc(O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C24H26N2O4/c1-16-13-20(23-17(2)15-22(27)30-21(23)14-16)29-18(3)24(28)26-11-9-25(10-12-26)19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3/t18-/m1/s1
InChIKeyLYSVKHFPEZLDLM-GOSISDBHSA-N
MW406.48 g/mol
LogP3.53
Rot. Bonds4

About 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one

4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one (PubChem CID 7643801) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
PubChem CID7643801
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
SMILESCc1cc(O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C24H26N2O4/c1-16-13-20(23-17(2)15-22(27)30-21(23)14-16)29-18(3)24(28)26-11-9-25(10-12-26)19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3/t18-/m1/s1
InChIKeyLYSVKHFPEZLDLM-GOSISDBHSA-N
XLogP3.53
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one with MolForge

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Related Compounds

4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-4,7-dimethylchromen-2-one
CID 4972083
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17193924
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The IUPAC name of 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one (CID 7643801) is 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The canonical SMILES for 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one is Cc1cc(O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c2c(C)cc(=O)oc2c1.
What is the InChIKey of 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The InChIKey is LYSVKHFPEZLDLM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-13-20(23-17(2)15-22(27)30-21(23)14-16)29-18(3)24(28)26-11-9-25(10-12-26)19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3/t18-/m1/s1.
What are the key properties of 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 7643801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).