ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate

C28H29N3O8 — CID 165402412

IUPACethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)nn1
InChIInChI=1S/C28H29N3O8/c1-4-38-28(35)17-31-16-21(29-30-31)18-39-25-12-8-20(14-27(25)37-3)6-10-23(33)15-22(32)9-5-19-7-11-24(34)26(13-19)36-2/h5-16,33-34H,4,17-18H2,1-3H3/b9-5+,10-6+,23-15-
InChIKeyDSABBKFOIKLPMO-BEYGKJMRSA-N
MW535.55 g/mol
LogP3.88
Rot. Bonds13

About ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate

ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate (PubChem CID 165402412) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
PubChem CID165402412
Molecular FormulaC28H29N3O8
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nameethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)nn1
InChIInChI=1S/C28H29N3O8/c1-4-38-28(35)17-31-16-21(29-30-31)18-39-25-12-8-20(14-27(25)37-3)6-10-23(33)15-22(32)9-5-19-7-11-24(34)26(13-19)36-2/h5-16,33-34H,4,17-18H2,1-3H3/b9-5+,10-6+,23-15-
InChIKeyDSABBKFOIKLPMO-BEYGKJMRSA-N
XLogP3.88
TPSA142.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate (CID 165402412) is ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(COc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)nn1.
What is the InChIKey of ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate?
The InChIKey is DSABBKFOIKLPMO-BEYGKJMRSA-N. The full InChI is InChI=1S/C28H29N3O8/c1-4-38-28(35)17-31-16-21(29-30-31)18-39-25-12-8-20(14-27(25)37-3)6-10-23(33)15-22(32)9-5-19-7-11-24(34)26(13-19)36-2/h5-16,33-34H,4,17-18H2,1-3H3/b9-5+,10-6+,23-15-.
What are the key properties of ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate has a molecular weight of 535.55 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 165402412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).