bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate

C33H30O9 — CID 66645438

IUPACbis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate
SMILESCOc1cc(OC)cc(C(=O)C(OC(=O)OC(C(=O)c2cc(OC)cc(OC)c2)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H30O9/c1-37-25-15-23(16-26(19-25)38-2)29(34)31(21-11-7-5-8-12-21)41-33(36)42-32(22-13-9-6-10-14-22)30(35)24-17-27(39-3)20-28(18-24)40-4/h5-20,31-32H,1-4H3
InChIKeyXWMOEWHEZZEFNC-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.42
Rot. Bonds12

About bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate

bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate (PubChem CID 66645438) has the molecular formula C33H30O9 and a molecular weight of 570.59 g/mol. Its IUPAC name is bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate.

Molecular Properties

Compound Namebis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate
PubChem CID66645438
Molecular FormulaC33H30O9
Molecular Weight570.59 g/mol
Exact Mass570.19
IUPAC Namebis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate
SMILESCOc1cc(OC)cc(C(=O)C(OC(=O)OC(C(=O)c2cc(OC)cc(OC)c2)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H30O9/c1-37-25-15-23(16-26(19-25)38-2)29(34)31(21-11-7-5-8-12-21)41-33(36)42-32(22-13-9-6-10-14-22)30(35)24-17-27(39-3)20-28(18-24)40-4/h5-20,31-32H,1-4H3
InChIKeyXWMOEWHEZZEFNC-UHFFFAOYSA-N
XLogP6.42
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate?
The IUPAC name of bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate (CID 66645438) is bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate.
What is the SMILES notation for bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate?
The canonical SMILES for bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate is COc1cc(OC)cc(C(=O)C(OC(=O)OC(C(=O)c2cc(OC)cc(OC)c2)c2ccccc2)c2ccccc2)c1.
What is the InChIKey of bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate?
The InChIKey is XWMOEWHEZZEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O9/c1-37-25-15-23(16-26(19-25)38-2)29(34)31(21-11-7-5-8-12-21)41-33(36)42-32(22-13-9-6-10-14-22)30(35)24-17-27(39-3)20-28(18-24)40-4/h5-20,31-32H,1-4H3.
What are the key properties of bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate?
bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate has a molecular weight of 570.59 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate is sourced from PubChem (CID 66645438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).