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

C27H28O10 — CID 10414053

IUPACmethyl 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
SMILESCOC(=O)COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H28O10/c1-32-24-13-18(7-11-22(24)36-16-26(30)34-3)5-9-20(28)15-21(29)10-6-19-8-12-23(25(14-19)33-2)37-17-27(31)35-4/h5-15,28H,16-17H2,1-4H3/b9-5+,10-6+,20-15-
InChIKeyLXBNYFILNHOWEE-OEHUVLJNSA-N
MW512.51 g/mol
LogP3.55
Rot. Bonds13

About 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

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 (PubChem CID 10414053) has the molecular formula C27H28O10 and a molecular weight of 512.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10414053
Molecular FormulaC27H28O10
Molecular Weight512.51 g/mol
Exact Mass512.17
IUPAC Namemethyl 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
SMILESCOC(=O)COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H28O10/c1-32-24-13-18(7-11-22(24)36-16-26(30)34-3)5-9-20(28)15-21(29)10-6-19-8-12-23(25(14-19)33-2)37-17-27(31)35-4/h5-15,28H,16-17H2,1-4H3/b9-5+,10-6+,20-15-
InChIKeyLXBNYFILNHOWEE-OEHUVLJNSA-N
XLogP3.55
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 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 with MolForge

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Related Compounds

(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 122190253
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)OC)c(OC)c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is LXBNYFILNHOWEE-OEHUVLJNSA-N. The full InChI is InChI=1S/C27H28O10/c1-32-24-13-18(7-11-22(24)36-16-26(30)34-3)5-9-20(28)15-21(29)10-6-19-8-12-23(25(14-19)33-2)37-17-27(31)35-4/h5-15,28H,16-17H2,1-4H3/b9-5+,10-6+,20-15-.
What are the key properties of 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?
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 has a molecular weight of 512.51 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10414053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).