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

C28H32N2O8 — CID 71504243

IUPAC[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OCCO
InChIInChI=1S/C28H32N2O8/c1-35-26-17-20(5-9-24(26)37-16-15-31)3-7-22(32)19-23(33)8-4-21-6-10-25(27(18-21)36-2)38-28(34)30-13-11-29-12-14-30/h3-10,17-18,29,31H,11-16,19H2,1-2H3/b7-3+,8-4+
InChIKeyREZDBUPLIKDFBW-FCXRPNKRSA-N
MW524.57 g/mol
LogP2.73
Rot. Bonds12

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

[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate (PubChem CID 71504243) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
PubChem CID71504243
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OCCO
InChIInChI=1S/C28H32N2O8/c1-35-26-17-20(5-9-24(26)37-16-15-31)3-7-22(32)19-23(33)8-4-21-6-10-25(27(18-21)36-2)38-28(34)30-13-11-29-12-14-30/h3-10,17-18,29,31H,11-16,19H2,1-2H3/b7-3+,8-4+
InChIKeyREZDBUPLIKDFBW-FCXRPNKRSA-N
XLogP2.73
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
CID 78090274
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
CID 71506632
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
CID 71504796
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
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate?
The IUPAC name of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate (CID 71504243) is [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate?
The canonical SMILES for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OCCO.
What is the InChIKey of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate?
The InChIKey is REZDBUPLIKDFBW-FCXRPNKRSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-35-26-17-20(5-9-24(26)37-16-15-31)3-7-22(32)19-23(33)8-4-21-6-10-25(27(18-21)36-2)38-28(34)30-13-11-29-12-14-30/h3-10,17-18,29,31H,11-16,19H2,1-2H3/b7-3+,8-4+.
What are the key properties of [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate?
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate is sourced from PubChem (CID 71504243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).