7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one

C25H28N2O4 — CID 4912655

IUPAC7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C
InChIInChI=1S/C25H28N2O4/c1-17-20-9-11-22(30-3)18(2)24(20)31-25(29)21(17)10-12-23(28)27-15-13-26(14-16-27)19-7-5-4-6-8-19/h4-9,11H,10,12-16H2,1-3H3
InChIKeyBOBSTTOAAYCPIY-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.70
Rot. Bonds5

About 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one

7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one (PubChem CID 4912655) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
PubChem CID4912655
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C
InChIInChI=1S/C25H28N2O4/c1-17-20-9-11-22(30-3)18(2)24(20)31-25(29)21(17)10-12-23(28)27-15-13-26(14-16-27)19-7-5-4-6-8-19/h4-9,11H,10,12-16H2,1-3H3
InChIKeyBOBSTTOAAYCPIY-UHFFFAOYSA-N
XLogP3.70
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one
CID 71702474
3,4,8-trimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]chromen-2-one
CID 4898370
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
CID 4968105
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4870042
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
2,3,5,9-tetramethyl-6-(3-morpholin-4-yl-3-oxopropyl)furo[3,2-g]chromen-7-one
CID 4914262
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one?
The IUPAC name of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one (CID 4912655) is 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C.
What is the InChIKey of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one?
The InChIKey is BOBSTTOAAYCPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-20-9-11-22(30-3)18(2)24(20)31-25(29)21(17)10-12-23(28)27-15-13-26(14-16-27)19-7-5-4-6-8-19/h4-9,11H,10,12-16H2,1-3H3.
What are the key properties of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one?
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one is sourced from PubChem (CID 4912655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).