1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione

C27H28O7 — CID 172869661

IUPAC1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(CCc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C27H28O7/c1-30-20-10-7-17(8-11-20)6-9-18-14-24(33-4)25(34-5)16-23(18)27(29)26(28)19-12-21(31-2)15-22(13-19)32-3/h7-8,10-16H,6,9H2,1-5H3
InChIKeyOOKKXHNWAVEFKZ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.58
Rot. Bonds11

About 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione

1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (PubChem CID 172869661) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
PubChem CID172869661
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(CCc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C27H28O7/c1-30-20-10-7-17(8-11-20)6-9-18-14-24(33-4)25(34-5)16-23(18)27(29)26(28)19-12-21(31-2)15-22(13-19)32-3/h7-8,10-16H,6,9H2,1-5H3
InChIKeyOOKKXHNWAVEFKZ-UHFFFAOYSA-N
XLogP4.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(4-methoxyphenyl)ethane-1,2-dione
CID 172869663
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869648
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869642
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
1-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenoxy]-2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]benzene
CID 172871453
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
3,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287948
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (CID 172869661) is 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is COc1ccc(CCc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The InChIKey is OOKKXHNWAVEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-30-20-10-7-17(8-11-20)6-9-18-14-24(33-4)25(34-5)16-23(18)27(29)26(28)19-12-21(31-2)15-22(13-19)32-3/h7-8,10-16H,6,9H2,1-5H3.
What are the key properties of 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione has a molecular weight of 464.51 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 172869661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).