(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C26H23NO4 — CID 67106833

IUPAC(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESNc1ccc(OCc2ccccc2)cc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H23NO4/c27-26-15-14-25(31-18-20-4-2-1-3-5-20)16-21(26)9-13-24(30)17-23(29)12-8-19-6-10-22(28)11-7-19/h1-16,28H,17-18,27H2/b12-8+,13-9+
InChIKeyQUJOLDLWSHIYFX-QHKWOANTSA-N
MW413.47 g/mol
LogP4.81
Rot. Bonds9

About (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67106833) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67106833
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESNc1ccc(OCc2ccccc2)cc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H23NO4/c27-26-15-14-25(31-18-20-4-2-1-3-5-20)16-21(26)9-13-24(30)17-23(29)12-8-19-6-10-22(28)11-7-19/h1-16,28H,17-18,27H2/b12-8+,13-9+
InChIKeyQUJOLDLWSHIYFX-QHKWOANTSA-N
XLogP4.81
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106306
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(E)-N-(3-amino-4-chlorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867666
(E)-N-(2-amino-4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867674
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67106833) is (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is Nc1ccc(OCc2ccccc2)cc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is QUJOLDLWSHIYFX-QHKWOANTSA-N. The full InChI is InChI=1S/C26H23NO4/c27-26-15-14-25(31-18-20-4-2-1-3-5-20)16-21(26)9-13-24(30)17-23(29)12-8-19-6-10-22(28)11-7-19/h1-16,28H,17-18,27H2/b12-8+,13-9+.
What are the key properties of (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 413.47 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67106833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).