9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate

C27H34O8 — CID 15840218

IUPAC9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate
SMILESCOC(=O)CCCCCCCC(=O)Oc1cc(OC)cc(OC)c1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C27H34O8/c1-31-20-14-12-19(13-15-20)16-22(28)27-23(33-3)17-21(32-2)18-24(27)35-26(30)11-9-7-5-6-8-10-25(29)34-4/h12-15,17-18H,5-11,16H2,1-4H3
InChIKeyDIRCKQVLIRTFGM-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.95
Rot. Bonds15

About 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate

9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate (PubChem CID 15840218) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate.

Molecular Properties

Compound Name9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate
PubChem CID15840218
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate
SMILESCOC(=O)CCCCCCCC(=O)Oc1cc(OC)cc(OC)c1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C27H34O8/c1-31-20-14-12-19(13-15-20)16-22(28)27-23(33-3)17-21(32-2)18-24(27)35-26(30)11-9-7-5-6-8-10-25(29)34-4/h12-15,17-18H,5-11,16H2,1-4H3
InChIKeyDIRCKQVLIRTFGM-UHFFFAOYSA-N
XLogP4.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
methyl 2-[3,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]acetate
CID 19744869
bis(4-methoxyphenyl) octanedioate
CID 89115465
3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propane-1,2-dione
CID 606893
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
CID 1268029
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739

Frequently Asked Questions

What is the IUPAC name of 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate?
The IUPAC name of 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate (CID 15840218) is 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate.
What is the SMILES notation for 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate?
The canonical SMILES for 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate is COC(=O)CCCCCCCC(=O)Oc1cc(OC)cc(OC)c1C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate?
The InChIKey is DIRCKQVLIRTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-31-20-14-12-19(13-15-20)16-22(28)27-23(33-3)17-21(32-2)18-24(27)35-26(30)11-9-7-5-6-8-10-25(29)34-4/h12-15,17-18H,5-11,16H2,1-4H3.
What are the key properties of 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate?
9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate has a molecular weight of 486.56 g/mol, XLogP of 4.95, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate is sourced from PubChem (CID 15840218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).