8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione

C32H34N2O8 — CID 87139416

IUPAC8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione
SMILESCCCCC(=NOc1ccc([N+](=O)[O-])cc1)C(CCCCC(=O)CC(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C32H34N2O8/c1-2-3-8-30(33-42-28-19-13-24(14-20-28)34(40)41)29(32(39)23-11-17-26(36)18-12-23)7-5-4-6-27(37)21-31(38)22-9-15-25(35)16-10-22/h9-20,29,35-36H,2-8,21H2,1H3
InChIKeyACNHTYSKUKIUKO-UHFFFAOYSA-N
MW574.63 g/mol
LogP6.83
Rot. Bonds17

About 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione

8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione (PubChem CID 87139416) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione.

Molecular Properties

Compound Name8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione
PubChem CID87139416
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Name8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione
SMILESCCCCC(=NOc1ccc([N+](=O)[O-])cc1)C(CCCCC(=O)CC(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C32H34N2O8/c1-2-3-8-30(33-42-28-19-13-24(14-20-28)34(40)41)29(32(39)23-11-17-26(36)18-12-23)7-5-4-6-27(37)21-31(38)22-9-15-25(35)16-10-22/h9-20,29,35-36H,2-8,21H2,1H3
InChIKeyACNHTYSKUKIUKO-UHFFFAOYSA-N
XLogP6.83
TPSA156.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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-(4-nitrophenyl)octane-1,3-dione
CID 43321168
1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one
CID 75108364
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
(E)-N-(4-nitrophenoxy)butan-2-imine
CID 11333252
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol
CID 89192896
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
CID 82101568
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
(4-nitrophenyl) hexacosanoate
CID 10907416
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908

Frequently Asked Questions

What is the IUPAC name of 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione?
The IUPAC name of 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione (CID 87139416) is 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione.
What is the SMILES notation for 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione?
The canonical SMILES for 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione is CCCCC(=NOc1ccc([N+](=O)[O-])cc1)C(CCCCC(=O)CC(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1.
What is the InChIKey of 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione?
The InChIKey is ACNHTYSKUKIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-2-3-8-30(33-42-28-19-13-24(14-20-28)34(40)41)29(32(39)23-11-17-26(36)18-12-23)7-5-4-6-27(37)21-31(38)22-9-15-25(35)16-10-22/h9-20,29,35-36H,2-8,21H2,1H3.
What are the key properties of 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione?
8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione has a molecular weight of 574.63 g/mol, XLogP of 6.83, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione is sourced from PubChem (CID 87139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).