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

C28H30O8 — CID 172869648

IUPAC1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
SMILESCOc1cc(OC)cc(C(=O)C(=O)c2cc(OC)c(OC)cc2CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H30O8/c1-31-20-12-19(13-21(15-20)32-2)27(29)28(30)22-16-26(36-6)25(35-5)14-18(22)9-7-17-8-10-23(33-3)24(11-17)34-4/h8,10-16H,7,9H2,1-6H3
InChIKeyGHVCPPKLCLAGSK-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.59
Rot. Bonds12

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

1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione (PubChem CID 172869648) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
PubChem CID172869648
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
SMILESCOc1cc(OC)cc(C(=O)C(=O)c2cc(OC)c(OC)cc2CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H30O8/c1-31-20-12-19(13-21(15-20)32-2)27(29)28(30)22-16-26(36-6)25(35-5)14-18(22)9-7-17-8-10-23(33-3)24(11-17)34-4/h8,10-16H,7,9H2,1-6H3
InChIKeyGHVCPPKLCLAGSK-UHFFFAOYSA-N
XLogP4.59
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,5-dimethoxyphenyl)ethane-1,2-dione
CID 172869661
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869642
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(4-methoxyphenyl)ethane-1,2-dione
CID 172869663
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzene
CID 54567492
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxypyran-2-one
CID 57400515
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione (CID 172869648) is 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione is COc1cc(OC)cc(C(=O)C(=O)c2cc(OC)c(OC)cc2CCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione?
The InChIKey is GHVCPPKLCLAGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8/c1-31-20-12-19(13-21(15-20)32-2)27(29)28(30)22-16-26(36-6)25(35-5)14-18(22)9-7-17-8-10-23(33-3)24(11-17)34-4/h8,10-16H,7,9H2,1-6H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione?
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione has a molecular weight of 494.54 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione is sourced from PubChem (CID 172869648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).