1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C30H29NO6 — CID 67107191

IUPAC1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCC(C)(C)c1ccc(COc2ccc([N+](=O)[O-])c(C=CC(=O)CC(=O)C=Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C30H29NO6/c1-30(2,3)24-10-4-22(5-11-24)20-37-28-16-17-29(31(35)36)23(18-28)9-15-27(34)19-26(33)14-8-21-6-12-25(32)13-7-21/h4-18,32H,19-20H2,1-3H3
InChIKeyASZOCEFEMWGJEH-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.43
Rot. Bonds10

About 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67107191) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67107191
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCC(C)(C)c1ccc(COc2ccc([N+](=O)[O-])c(C=CC(=O)CC(=O)C=Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C30H29NO6/c1-30(2,3)24-10-4-22(5-11-24)20-37-28-16-17-29(31(35)36)23(18-28)9-15-27(34)19-26(33)14-8-21-6-12-25(32)13-7-21/h4-18,32H,19-20H2,1-3H3
InChIKeyASZOCEFEMWGJEH-UHFFFAOYSA-N
XLogP6.43
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.43
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-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106833
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553688
4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol
CID 141206140
(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538542

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67107191) is 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CC(C)(C)c1ccc(COc2ccc([N+](=O)[O-])c(C=CC(=O)CC(=O)C=Cc3ccc(O)cc3)c2)cc1.
What is the InChIKey of 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ASZOCEFEMWGJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-30(2,3)24-10-4-22(5-11-24)20-37-28-16-17-29(31(35)36)23(18-28)9-15-27(34)19-26(33)14-8-21-6-12-25(32)13-7-21/h4-18,32H,19-20H2,1-3H3.
What are the key properties of 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 499.56 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).