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

C27H28O7 — CID 172869778

IUPAC1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
SMILESCOc1cc(CCc2ccc(OC)c(OC)c2)cc(C(=O)C(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C27H28O7/c1-30-21-11-18(7-6-17-8-9-24(33-4)25(12-17)34-5)10-19(13-21)26(28)27(29)20-14-22(31-2)16-23(15-20)32-3/h8-16H,6-7H2,1-5H3
InChIKeyZEKVXMLJRSXNDE-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.58
Rot. Bonds11

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

1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione (PubChem CID 172869778) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
PubChem CID172869778
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
SMILESCOc1cc(CCc2ccc(OC)c(OC)c2)cc(C(=O)C(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C27H28O7/c1-30-21-11-18(7-6-17-8-9-24(33-4)25(12-17)34-5)10-19(13-21)26(28)27(29)20-14-22(31-2)16-23(15-20)32-3/h8-16H,6-7H2,1-5H3
InChIKeyZEKVXMLJRSXNDE-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-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869648
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869642
1,3-dimethoxy-5-[2-[4-[2-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172871269
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
CID 172869661
1,3-dimethoxy-5-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870902
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
CID 171715670
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione (CID 172869778) is 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione is COc1cc(CCc2ccc(OC)c(OC)c2)cc(C(=O)C(=O)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione?
The InChIKey is ZEKVXMLJRSXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-30-21-11-18(7-6-17-8-9-24(33-4)25(12-17)34-5)10-19(13-21)26(28)27(29)20-14-22(31-2)16-23(15-20)32-3/h8-16H,6-7H2,1-5H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione?
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]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-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione is sourced from PubChem (CID 172869778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).