(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one

C26H31NO5 — CID 25002668

IUPAC(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one
SMILESCCCNC(=C\C(=O)/C=C/c1ccc(OC)c(OC)c1)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H31NO5/c1-6-15-27-21(11-7-19-9-13-23(29-2)25(16-19)31-4)18-22(28)12-8-20-10-14-24(30-3)26(17-20)32-5/h7-14,16-18,27H,6,15H2,1-5H3/b11-7+,12-8+,21-18-
InChIKeyXPSDUTYETMHJGH-GLCQKXOASA-N
MW437.54 g/mol
LogP4.90
Rot. Bonds12

About (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one (PubChem CID 25002668) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one
PubChem CID25002668
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one
SMILESCCCNC(=C\C(=O)/C=C/c1ccc(OC)c(OC)c1)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H31NO5/c1-6-15-27-21(11-7-19-9-13-23(29-2)25(16-19)31-4)18-22(28)12-8-20-10-14-24(30-3)26(17-20)32-5/h7-14,16-18,27H,6,15H2,1-5H3/b11-7+,12-8+,21-18-
InChIKeyXPSDUTYETMHJGH-GLCQKXOASA-N
XLogP4.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
CID 134140782
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819652
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one (CID 25002668) is (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one is CCCNC(=C\C(=O)/C=C/c1ccc(OC)c(OC)c1)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one?
The InChIKey is XPSDUTYETMHJGH-GLCQKXOASA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-15-27-21(11-7-19-9-13-23(29-2)25(16-19)31-4)18-22(28)12-8-20-10-14-24(30-3)26(17-20)32-5/h7-14,16-18,27H,6,15H2,1-5H3/b11-7+,12-8+,21-18-.
What are the key properties of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one has a molecular weight of 437.54 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 25002668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).