5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

C34H40N2O7 — CID 16746345

IUPAC5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C34H40N2O7/c1-22-18-30(37)43-34-31(22)26(38-2)21-27(39-3)32(34)25(23-19-28(40-4)33(42-6)29(20-23)41-5)12-13-35-14-16-36(17-15-35)24-10-8-7-9-11-24/h7-11,18-21,25H,12-17H2,1-6H3
InChIKeyCEXHKARDBJYWJT-UHFFFAOYSA-N
MW588.70 g/mol
LogP5.49
Rot. Bonds11

About 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (PubChem CID 16746345) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
PubChem CID16746345
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C34H40N2O7/c1-22-18-30(37)43-34-31(22)26(38-2)21-27(39-3)32(34)25(23-19-28(40-4)33(42-6)29(20-23)41-5)12-13-35-14-16-36(17-15-35)24-10-8-7-9-11-24/h7-11,18-21,25H,12-17H2,1-6H3
InChIKeyCEXHKARDBJYWJT-UHFFFAOYSA-N
XLogP5.49
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (CID 16746345) is 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is COc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The InChIKey is CEXHKARDBJYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-22-18-30(37)43-34-31(22)26(38-2)21-27(39-3)32(34)25(23-19-28(40-4)33(42-6)29(20-23)41-5)12-13-35-14-16-36(17-15-35)24-10-8-7-9-11-24/h7-11,18-21,25H,12-17H2,1-6H3.
What are the key properties of 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one has a molecular weight of 588.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is sourced from PubChem (CID 16746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).