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

C22H23NO4 — CID 134152528

IUPAC(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NCCCO)/C=C/c1ccc(O)cc1
InChIInChI=1S/C22H23NO4/c24-15-1-14-23-19(8-2-17-3-9-20(25)10-4-17)16-22(27)13-7-18-5-11-21(26)12-6-18/h2-13,16,23-26H,1,14-15H2/b8-2+,13-7+,19-16-
InChIKeyKCRYKWIBRVOGQU-YSKVYPSDSA-N
MW365.43 g/mol
LogP3.25
Rot. Bonds9

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

(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one (PubChem CID 134152528) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one
PubChem CID134152528
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NCCCO)/C=C/c1ccc(O)cc1
InChIInChI=1S/C22H23NO4/c24-15-1-14-23-19(8-2-17-3-9-20(25)10-4-17)16-22(27)13-7-18-5-11-21(26)12-6-18/h2-13,16,23-26H,1,14-15H2/b8-2+,13-7+,19-16-
InChIKeyKCRYKWIBRVOGQU-YSKVYPSDSA-N
XLogP3.25
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one (CID 134152528) is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one is O=C(/C=C(/C=C/c1ccc(O)cc1)NCCCO)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one?
The InChIKey is KCRYKWIBRVOGQU-YSKVYPSDSA-N. The full InChI is InChI=1S/C22H23NO4/c24-15-1-14-23-19(8-2-17-3-9-20(25)10-4-17)16-22(27)13-7-18-5-11-21(26)12-6-18/h2-13,16,23-26H,1,14-15H2/b8-2+,13-7+,19-16-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one has a molecular weight of 365.43 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-hydroxypropylamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134152528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).