[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate

C25H27NO7 — CID 123229969

IUPAC[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C25H27NO7/c1-26(2)25(29)33-22-13-9-18(15-24(22)32-5)7-11-20(28)16-19(27)10-6-17-8-12-21(30-3)23(14-17)31-4/h6-15H,16H2,1-5H3
InChIKeyYMURKNKHLSZMMM-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.03
Rot. Bonds10

About [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate

[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate (PubChem CID 123229969) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
PubChem CID123229969
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C25H27NO7/c1-26(2)25(29)33-22-13-9-18(15-24(22)32-5)7-11-20(28)16-19(27)10-6-17-8-12-21(30-3)23(14-17)31-4/h6-15H,16H2,1-5H3
InChIKeyYMURKNKHLSZMMM-UHFFFAOYSA-N
XLogP4.03
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 160848972
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate (CID 123229969) is [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate is COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N(C)C)c(OC)c2)cc1OC.
What is the InChIKey of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The InChIKey is YMURKNKHLSZMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-26(2)25(29)33-22-13-9-18(15-24(22)32-5)7-11-20(28)16-19(27)10-6-17-8-12-21(30-3)23(14-17)31-4/h6-15H,16H2,1-5H3.
What are the key properties of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate has a molecular weight of 453.49 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 123229969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).