(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide

C27H31NO7 — CID 173491545

IUPAC(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
SMILESCOc1ccc(/C=C/C(=O)C(CC(=O)N(C)C)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H31NO7/c1-28(2)27(31)17-20(21(29)11-7-18-9-13-23(32-3)25(15-18)34-5)22(30)12-8-19-10-14-24(33-4)26(16-19)35-6/h7-16,29H,17H2,1-6H3/b11-7+,12-8+,21-20?
InChIKeyGSKMNEBZEDGLDI-QKDMCUTBSA-N
MW481.55 g/mol
LogP4.31
Rot. Bonds11

About (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide

(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide (PubChem CID 173491545) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide.

Molecular Properties

Compound Name(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
PubChem CID173491545
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
SMILESCOc1ccc(/C=C/C(=O)C(CC(=O)N(C)C)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H31NO7/c1-28(2)27(31)17-20(21(29)11-7-18-9-13-23(32-3)25(15-18)34-5)22(30)12-8-19-10-14-24(33-4)26(16-19)35-6/h7-16,29H,17H2,1-6H3/b11-7+,12-8+,21-20?
InChIKeyGSKMNEBZEDGLDI-QKDMCUTBSA-N
XLogP4.31
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
CID 25003375
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione
CID 25003728
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
CID 54708161
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998

Frequently Asked Questions

What is the IUPAC name of (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide?
The IUPAC name of (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide (CID 173491545) is (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide.
What is the SMILES notation for (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide?
The canonical SMILES for (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide is COc1ccc(/C=C/C(=O)C(CC(=O)N(C)C)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide?
The InChIKey is GSKMNEBZEDGLDI-QKDMCUTBSA-N. The full InChI is InChI=1S/C27H31NO7/c1-28(2)27(31)17-20(21(29)11-7-18-9-13-23(32-3)25(15-18)34-5)22(30)12-8-19-10-14-24(33-4)26(16-19)35-6/h7-16,29H,17H2,1-6H3/b11-7+,12-8+,21-20?.
What are the key properties of (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide?
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide has a molecular weight of 481.55 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide is sourced from PubChem (CID 173491545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).