[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate

C26H27NO7 — CID 71506632

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCCC3)c(OC)c2)ccc1O
InChIInChI=1S/C26H27NO7/c1-32-24-15-18(7-11-22(24)30)5-9-20(28)17-21(29)10-6-19-8-12-23(25(16-19)33-2)34-26(31)27-13-3-4-14-27/h5-12,15-16,30H,3-4,13-14,17H2,1-2H3/b9-5+,10-6+
InChIKeyJROXNKGGHNTZIG-NXZHAISVSA-N
MW465.50 g/mol
LogP4.26
Rot. Bonds9

About [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate (PubChem CID 71506632) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
PubChem CID71506632
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCCC3)c(OC)c2)ccc1O
InChIInChI=1S/C26H27NO7/c1-32-24-15-18(7-11-22(24)30)5-9-20(28)17-21(29)10-6-19-8-12-23(25(16-19)33-2)34-26(31)27-13-3-4-14-27/h5-12,15-16,30H,3-4,13-14,17H2,1-2H3/b9-5+,10-6+
InChIKeyJROXNKGGHNTZIG-NXZHAISVSA-N
XLogP4.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
CID 78090274
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
CID 71504243
CID 174827534
CID 174827534
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-methylbutanoate
CID 25111343
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate
CID 59455971

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate (CID 71506632) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCCC3)c(OC)c2)ccc1O.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate?
The InChIKey is JROXNKGGHNTZIG-NXZHAISVSA-N. The full InChI is InChI=1S/C26H27NO7/c1-32-24-15-18(7-11-22(24)30)5-9-20(28)17-21(29)10-6-19-8-12-23(25(16-19)33-2)34-26(31)27-13-3-4-14-27/h5-12,15-16,30H,3-4,13-14,17H2,1-2H3/b9-5+,10-6+.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate?
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 71506632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).