(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one

C28H26N2O6 — CID 136798602

IUPAC(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C(/N=N/c2ccc(C)cc2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H26N2O6/c1-18-4-10-21(11-5-18)29-30-28(24(33)14-8-19-6-12-22(31)26(16-19)35-2)25(34)15-9-20-7-13-23(32)27(17-20)36-3/h4-17,31-33H,1-3H3/b14-8+,15-9+,28-24?,30-29+
InChIKeyYAQHWIPWEZJRDA-DBPOBQMMSA-N
MW486.52 g/mol
LogP6.27
Rot. Bonds9

About (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one

(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one (PubChem CID 136798602) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one
PubChem CID136798602
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C(/N=N/c2ccc(C)cc2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H26N2O6/c1-18-4-10-21(11-5-18)29-30-28(24(33)14-8-19-6-12-22(31)26(16-19)35-2)25(34)15-9-20-7-13-23(32)27(17-20)36-3/h4-17,31-33H,1-3H3/b14-8+,15-9+,28-24?,30-29+
InChIKeyYAQHWIPWEZJRDA-DBPOBQMMSA-N
XLogP6.27
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methylhepta-1,4,6-trien-3-one
CID 15941759
(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
CID 56663003
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one (CID 136798602) is (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)C(/N=N/c2ccc(C)cc2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one?
The InChIKey is YAQHWIPWEZJRDA-DBPOBQMMSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-18-4-10-21(11-5-18)29-30-28(24(33)14-8-19-6-12-22(31)26(16-19)35-2)25(34)15-9-20-7-13-23(32)27(17-20)36-3/h4-17,31-33H,1-3H3/b14-8+,15-9+,28-24?,30-29+.
What are the key properties of (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one?
(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one has a molecular weight of 486.52 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 136798602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).