(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one

C25H29NO6 — CID 134140782

IUPAC(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
SMILESCOCCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C25H29NO6/c1-30-14-4-13-26-20(9-5-18-7-11-22(28)24(15-18)31-2)17-21(27)10-6-19-8-12-23(29)25(16-19)32-3/h5-12,15-17,26,28-29H,4,13-14H2,1-3H3/b9-5+,10-6+,20-17-
InChIKeyCINBJTZMGYIBNQ-ORNAEUFTSA-N
MW439.51 g/mol
LogP3.92
Rot. Bonds12

About (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one (PubChem CID 134140782) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
PubChem CID134140782
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
SMILESCOCCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C25H29NO6/c1-30-14-4-13-26-20(9-5-18-7-11-22(28)24(15-18)31-2)17-21(27)10-6-19-8-12-23(29)25(16-19)32-3/h5-12,15-17,26,28-29H,4,13-14H2,1-3H3/b9-5+,10-6+,20-17-
InChIKeyCINBJTZMGYIBNQ-ORNAEUFTSA-N
XLogP3.92
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one
CID 25002668
(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
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 135756952
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one (CID 134140782) is (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one is COCCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The InChIKey is CINBJTZMGYIBNQ-ORNAEUFTSA-N. The full InChI is InChI=1S/C25H29NO6/c1-30-14-4-13-26-20(9-5-18-7-11-22(28)24(15-18)31-2)17-21(27)10-6-19-8-12-23(29)25(16-19)32-3/h5-12,15-17,26,28-29H,4,13-14H2,1-3H3/b9-5+,10-6+,20-17-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one has a molecular weight of 439.51 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134140782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).