7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate

C24H28O7 — CID 101122056

IUPAC7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate
SMILESCOC(=O)CCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H28O7/c1-28-19-14-18(15-20(16-19)29-2)24(23(27)17-10-6-4-7-11-17)31-22(26)13-9-5-8-12-21(25)30-3/h4,6-7,10-11,14-16,24H,5,8-9,12-13H2,1-3H3
InChIKeyOVPAMNWSQXPWDR-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.29
Rot. Bonds12

About 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate

7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate (PubChem CID 101122056) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate.

Molecular Properties

Compound Name7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate
PubChem CID101122056
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate
SMILESCOC(=O)CCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H28O7/c1-28-19-14-18(15-20(16-19)29-2)24(23(27)17-10-6-4-7-11-17)31-22(26)13-9-5-8-12-21(25)30-3/h4,6-7,10-11,14-16,24H,5,8-9,12-13H2,1-3H3
InChIKeyOVPAMNWSQXPWDR-UHFFFAOYSA-N
XLogP4.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.29
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 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate?
The IUPAC name of 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate (CID 101122056) is 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate.
What is the SMILES notation for 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate?
The canonical SMILES for 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate is COC(=O)CCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1.
What is the InChIKey of 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate?
The InChIKey is OVPAMNWSQXPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-28-19-14-18(15-20(16-19)29-2)24(23(27)17-10-6-4-7-11-17)31-22(26)13-9-5-8-12-21(25)30-3/h4,6-7,10-11,14-16,24H,5,8-9,12-13H2,1-3H3.
What are the key properties of 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate?
7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate has a molecular weight of 428.48 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl heptanedioate is sourced from PubChem (CID 101122056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).