2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione

C38H40O10 — CID 11679092

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione
SMILESCOc1ccc(Cc2cc(OC)c(OC)cc2CC2(Cc3ccc(OC)c(OC)c3)C(=O)c3cc(OC)c(OC)cc3C2=O)cc1OC
InChIInChI=1S/C38H40O10/c1-41-28-11-9-22(14-30(28)43-3)13-24-16-32(45-5)33(46-6)17-25(24)21-38(20-23-10-12-29(42-2)31(15-23)44-4)36(39)26-18-34(47-7)35(48-8)19-27(26)37(38)40/h9-12,14-19H,13,20-21H2,1-8H3
InChIKeyFGILDZAFTKIEPV-UHFFFAOYSA-N
MW656.73 g/mol
LogP6.20
Rot. Bonds14

About 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione

2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione (PubChem CID 11679092) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione
PubChem CID11679092
Molecular FormulaC38H40O10
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione
SMILESCOc1ccc(Cc2cc(OC)c(OC)cc2CC2(Cc3ccc(OC)c(OC)c3)C(=O)c3cc(OC)c(OC)cc3C2=O)cc1OC
InChIInChI=1S/C38H40O10/c1-41-28-11-9-22(14-30(28)43-3)13-24-16-32(45-5)33(46-6)17-25(24)21-38(20-23-10-12-29(42-2)31(15-23)44-4)36(39)26-18-34(47-7)35(48-8)19-27(26)37(38)40/h9-12,14-19H,13,20-21H2,1-8H3
InChIKeyFGILDZAFTKIEPV-UHFFFAOYSA-N
XLogP6.20
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 2063611
2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
CID 67057818
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
4-[(3,4-dimethoxyphenyl)methyl]-5-imino-4-methylimidazolidin-2-one
CID 138389637
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 129080216
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 97054788
bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone
CID 54160091
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione (CID 11679092) is 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione is COc1ccc(Cc2cc(OC)c(OC)cc2CC2(Cc3ccc(OC)c(OC)c3)C(=O)c3cc(OC)c(OC)cc3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione?
The InChIKey is FGILDZAFTKIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O10/c1-41-28-11-9-22(14-30(28)43-3)13-24-16-32(45-5)33(46-6)17-25(24)21-38(20-23-10-12-29(42-2)31(15-23)44-4)36(39)26-18-34(47-7)35(48-8)19-27(26)37(38)40/h9-12,14-19H,13,20-21H2,1-8H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione?
2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione has a molecular weight of 656.73 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-2-[[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]methyl]-5,6-dimethoxyindene-1,3-dione is sourced from PubChem (CID 11679092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).