(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one

C23H25NO3 — CID 134137960

IUPAC(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one
SMILESCC(C)CNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO3/c1-17(2)16-24-20(9-3-18-4-10-21(25)11-5-18)15-23(27)14-8-19-6-12-22(26)13-7-19/h3-15,17,24-26H,16H2,1-2H3/b9-3+,14-8+,20-15-
InChIKeyNUPUBKPJDVTATF-VYNYELTFSA-N
MW363.46 g/mol
LogP4.52
Rot. Bonds8

About (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one (PubChem CID 134137960) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one
PubChem CID134137960
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one
SMILESCC(C)CNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO3/c1-17(2)16-24-20(9-3-18-4-10-21(25)11-5-18)15-23(27)14-8-19-6-12-22(26)13-7-19/h3-15,17,24-26H,16H2,1-2H3/b9-3+,14-8+,20-15-
InChIKeyNUPUBKPJDVTATF-VYNYELTFSA-N
XLogP4.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one (CID 134137960) is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one is CC(C)CNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one?
The InChIKey is NUPUBKPJDVTATF-VYNYELTFSA-N. The full InChI is InChI=1S/C23H25NO3/c1-17(2)16-24-20(9-3-18-4-10-21(25)11-5-18)15-23(27)14-8-19-6-12-22(26)13-7-19/h3-15,17,24-26H,16H2,1-2H3/b9-3+,14-8+,20-15-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one has a molecular weight of 363.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(2-methylpropylamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134137960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).