ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate

C28H30O8 — CID 54719278

IUPACethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30O8/c1-6-36-28(31)16-11-21(22(29)12-7-19-9-14-24(32-2)26(17-19)34-4)23(30)13-8-20-10-15-25(33-3)27(18-20)35-5/h7-18,29H,6H2,1-5H3/b12-7+,13-8+,16-11+,22-21-
InChIKeyIXCWTLNAVFRHMT-IUAKWNNOSA-N
MW494.54 g/mol
LogP4.95
Rot. Bonds12

About ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate

ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate (PubChem CID 54719278) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate
PubChem CID54719278
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Nameethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30O8/c1-6-36-28(31)16-11-21(22(29)12-7-19-9-14-24(32-2)26(17-19)34-4)23(30)13-8-20-10-15-25(33-3)27(18-20)35-5/h7-18,29H,6H2,1-5H3/b12-7+,13-8+,16-11+,22-21-
InChIKeyIXCWTLNAVFRHMT-IUAKWNNOSA-N
XLogP4.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate (CID 54719278) is ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate is CCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate?
The InChIKey is IXCWTLNAVFRHMT-IUAKWNNOSA-N. The full InChI is InChI=1S/C28H30O8/c1-6-36-28(31)16-11-21(22(29)12-7-19-9-14-24(32-2)26(17-19)34-4)23(30)13-8-20-10-15-25(33-3)27(18-20)35-5/h7-18,29H,6H2,1-5H3/b12-7+,13-8+,16-11+,22-21-.
What are the key properties of ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate?
ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate has a molecular weight of 494.54 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate is sourced from PubChem (CID 54719278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).