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

C21H20O2 — CID 11814409

IUPAC(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCc1ccccc1/C=C/C(=O)/C=C(O)/C=C/c1ccccc1C
InChIInChI=1S/C21H20O2/c1-16-7-3-5-9-18(16)11-13-20(22)15-21(23)14-12-19-10-6-4-8-17(19)2/h3-15,22H,1-2H3/b13-11+,14-12+,20-15-
InChIKeySGCJQPXIULQULC-XQWFHAJTSA-N
MW304.39 g/mol
LogP5.04
Rot. Bonds5

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

(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one (PubChem CID 11814409) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
PubChem CID11814409
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCc1ccccc1/C=C/C(=O)/C=C(O)/C=C/c1ccccc1C
InChIInChI=1S/C21H20O2/c1-16-7-3-5-9-18(16)11-13-20(22)15-21(23)14-12-19-10-6-4-8-17(19)2/h3-15,22H,1-2H3/b13-11+,14-12+,20-15-
InChIKeySGCJQPXIULQULC-XQWFHAJTSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
CID 143010156
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one (CID 11814409) is (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one is Cc1ccccc1/C=C/C(=O)/C=C(O)/C=C/c1ccccc1C.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is SGCJQPXIULQULC-XQWFHAJTSA-N. The full InChI is InChI=1S/C21H20O2/c1-16-7-3-5-9-18(16)11-13-20(22)15-21(23)14-12-19-10-6-4-8-17(19)2/h3-15,22H,1-2H3/b13-11+,14-12+,20-15-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 304.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 11814409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).