7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione

C26H23NO6 — CID 67107617

IUPAC7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
SMILESO=C(C=Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H23NO6/c28-22-10-6-19(7-11-22)8-12-23(29)17-24(30)13-9-21-16-25(14-15-26(21)27(31)32)33-18-20-4-2-1-3-5-20/h1-7,9-11,13-16,28H,8,12,17-18H2
InChIKeyYMMJQULMVVQQNI-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.05
Rot. Bonds11

About 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione

7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione (PubChem CID 67107617) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione.

Molecular Properties

Compound Name7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
PubChem CID67107617
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
SMILESO=C(C=Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H23NO6/c28-22-10-6-19(7-11-22)8-12-23(29)17-24(30)13-9-21-16-25(14-15-26(21)27(31)32)33-18-20-4-2-1-3-5-20/h1-7,9-11,13-16,28H,8,12,17-18H2
InChIKeyYMMJQULMVVQQNI-UHFFFAOYSA-N
XLogP5.05
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106833
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
CID 67106329
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione?
The IUPAC name of 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione (CID 67107617) is 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione.
What is the SMILES notation for 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione?
The canonical SMILES for 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione is O=C(C=Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])CC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione?
The InChIKey is YMMJQULMVVQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c28-22-10-6-19(7-11-22)8-12-23(29)17-24(30)13-9-21-16-25(14-15-26(21)27(31)32)33-18-20-4-2-1-3-5-20/h1-7,9-11,13-16,28H,8,12,17-18H2.
What are the key properties of 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione?
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione has a molecular weight of 445.47 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione is sourced from PubChem (CID 67107617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).