6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate

C23H26O7 — CID 10993370

IUPAC6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H26O7/c1-27-18-13-17(14-19(15-18)28-2)23(22(26)16-9-5-4-6-10-16)30-21(25)12-8-7-11-20(24)29-3/h4-6,9-10,13-15,23H,7-8,11-12H2,1-3H3
InChIKeyPSOMSMVIRKAEKY-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.90
Rot. Bonds11

About 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate

6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate (PubChem CID 10993370) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate.

Molecular Properties

Compound Name6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate
PubChem CID10993370
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H26O7/c1-27-18-13-17(14-19(15-18)28-2)23(22(26)16-9-5-4-6-10-16)30-21(25)12-8-7-11-20(24)29-3/h4-6,9-10,13-15,23H,7-8,11-12H2,1-3H3
InChIKeyPSOMSMVIRKAEKY-UHFFFAOYSA-N
XLogP3.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate?
The IUPAC name of 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate (CID 10993370) is 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate.
What is the SMILES notation for 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate?
The canonical SMILES for 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate is COC(=O)CCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1.
What is the InChIKey of 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate?
The InChIKey is PSOMSMVIRKAEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-27-18-13-17(14-19(15-18)28-2)23(22(26)16-9-5-4-6-10-16)30-21(25)12-8-7-11-20(24)29-3/h4-6,9-10,13-15,23H,7-8,11-12H2,1-3H3.
What are the key properties of 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate?
6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate has a molecular weight of 414.45 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl hexanedioate is sourced from PubChem (CID 10993370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).