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

C28H31NO7 — CID 78089913

IUPAC[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCCCC3)c(OC)c2)cc1OC
InChIInChI=1S/C28H31NO7/c1-33-24-13-9-20(17-26(24)34-2)7-11-22(30)19-23(31)12-8-21-10-14-25(27(18-21)35-3)36-28(32)29-15-5-4-6-16-29/h7-14,17-18H,4-6,15-16,19H2,1-3H3
InChIKeyOFBYGAPYRUWFKK-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.95
Rot. Bonds10

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

[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate (PubChem CID 78089913) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
PubChem CID78089913
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCCCC3)c(OC)c2)cc1OC
InChIInChI=1S/C28H31NO7/c1-33-24-13-9-20(17-26(24)34-2)7-11-22(30)19-23(31)12-8-21-10-14-25(27(18-21)35-3)36-28(32)29-15-5-4-6-16-29/h7-14,17-18H,4-6,15-16,19H2,1-3H3
InChIKeyOFBYGAPYRUWFKK-UHFFFAOYSA-N
XLogP4.95
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.95
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

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
CID 71506632
[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
CID 78090274
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
CID 71504243
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[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
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
CID 98548920

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate?
The IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate (CID 78089913) is [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate.
What is the SMILES notation for [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate?
The canonical SMILES for [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate is COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCCCC3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate?
The InChIKey is OFBYGAPYRUWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-33-24-13-9-20(17-26(24)34-2)7-11-22(30)19-23(31)12-8-21-10-14-25(27(18-21)35-3)36-28(32)29-15-5-4-6-16-29/h7-14,17-18H,4-6,15-16,19H2,1-3H3.
What are the key properties of [4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate?
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.95, 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] piperidine-1-carboxylate is sourced from PubChem (CID 78089913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).