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

C33H38N2O7 — CID 16746268

IUPAC5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C33H38N2O7/c1-37-26-21-27(38-2)31(32-25(26)11-12-30(36)42-32)24(22-19-28(39-3)33(41-5)29(20-22)40-4)13-14-34-15-17-35(18-16-34)23-9-7-6-8-10-23/h6-12,19-21,24H,13-18H2,1-5H3
InChIKeyXKIPIKHAXOFXLT-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.18
Rot. Bonds11

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

5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (PubChem CID 16746268) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
PubChem CID16746268
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C33H38N2O7/c1-37-26-21-27(38-2)31(32-25(26)11-12-30(36)42-32)24(22-19-28(39-3)33(41-5)29(20-22)40-4)13-14-34-15-17-35(18-16-34)23-9-7-6-8-10-23/h6-12,19-21,24H,13-18H2,1-5H3
InChIKeyXKIPIKHAXOFXLT-UHFFFAOYSA-N
XLogP5.18
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.18
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-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (CID 16746268) is 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-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)c3ccc(=O)oc23)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The InChIKey is XKIPIKHAXOFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-37-26-21-27(38-2)31(32-25(26)11-12-30(36)42-32)24(22-19-28(39-3)33(41-5)29(20-22)40-4)13-14-34-15-17-35(18-16-34)23-9-7-6-8-10-23/h6-12,19-21,24H,13-18H2,1-5H3.
What are the key properties of 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one has a molecular weight of 574.67 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is sourced from PubChem (CID 16746268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).