3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate

C45H42N2O14 — CID 134452434

IUPAC3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C(C)C(=O)Oc3ccc(NC(C)=O)cc3)c(OC)c2)ccc1OC(=O)C(C)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C45H42N2O14/c1-26(42(52)58-36-17-11-32(12-18-36)46-28(3)48)44(54)60-38-21-9-30(23-40(38)56-5)7-15-34(50)25-35(51)16-8-31-10-22-39(41(24-31)57-6)61-45(55)27(2)43(53)59-37-19-13-33(14-20-37)47-29(4)49/h7-24,26-27H,25H2,1-6H3,(H,46,48)(H,47,49)/b15-7+,16-8+
InChIKeyJZXAACVFTIBMER-BGPOSVGRSA-N
MW834.83 g/mol
LogP6.17
Rot. Bonds18

About 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate

3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate (PubChem CID 134452434) has the molecular formula C45H42N2O14 and a molecular weight of 834.83 g/mol. Its IUPAC name is 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate.

Molecular Properties

Compound Name3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate
PubChem CID134452434
Molecular FormulaC45H42N2O14
Molecular Weight834.83 g/mol
Exact Mass834.26
IUPAC Name3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C(C)C(=O)Oc3ccc(NC(C)=O)cc3)c(OC)c2)ccc1OC(=O)C(C)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C45H42N2O14/c1-26(42(52)58-36-17-11-32(12-18-36)46-28(3)48)44(54)60-38-21-9-30(23-40(38)56-5)7-15-34(50)25-35(51)16-8-31-10-22-39(41(24-31)57-6)61-45(55)27(2)43(53)59-37-19-13-33(14-20-37)47-29(4)49/h7-24,26-27H,25H2,1-6H3,(H,46,48)(H,47,49)/b15-7+,16-8+
InChIKeyJZXAACVFTIBMER-BGPOSVGRSA-N
XLogP6.17
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.83
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate with MolForge

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Related Compounds

(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[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-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
CID 90989358
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
CID 134452184
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-methylbutanoate
CID 25111343
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
[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
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate?
The IUPAC name of 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate (CID 134452434) is 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate.
What is the SMILES notation for 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate?
The canonical SMILES for 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C(C)C(=O)Oc3ccc(NC(C)=O)cc3)c(OC)c2)ccc1OC(=O)C(C)C(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate?
The InChIKey is JZXAACVFTIBMER-BGPOSVGRSA-N. The full InChI is InChI=1S/C45H42N2O14/c1-26(42(52)58-36-17-11-32(12-18-36)46-28(3)48)44(54)60-38-21-9-30(23-40(38)56-5)7-15-34(50)25-35(51)16-8-31-10-22-39(41(24-31)57-6)61-45(55)27(2)43(53)59-37-19-13-33(14-20-37)47-29(4)49/h7-24,26-27H,25H2,1-6H3,(H,46,48)(H,47,49)/b15-7+,16-8+.
What are the key properties of 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate?
3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate has a molecular weight of 834.83 g/mol, XLogP of 6.17, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate is sourced from PubChem (CID 134452434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).