1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione

C23H24O6 — CID 123914659

IUPAC1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILES[2H]C([2H])([2H])Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyHMJSBVCDPKODEX-MGKWXGLJSA-N
MW408.51 g/mol
LogP3.98
Rot. Bonds14

About 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione

1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 123914659) has the molecular formula C23H24O6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID123914659
Molecular FormulaC23H24O6
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILES[2H]C([2H])([2H])Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyHMJSBVCDPKODEX-MGKWXGLJSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one
CID 156597810
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
3,4-bis(trideuteriomethoxy)benzaldehyde
CID 56933525
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 123914659) is 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione is [2H]C([2H])([2H])Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)cc1OC([2H])([2H])[2H].
What is the InChIKey of 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is HMJSBVCDPKODEX-MGKWXGLJSA-N. The full InChI is InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione?
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 408.51 g/mol, XLogP of 3.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123914659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).