N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide

C31H29N3O4 — CID 3916026

IUPACN-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3O)c2)cc1
InChIInChI=1S/C31H29N3O4/c1-31(2,3)25-14-12-23(13-15-25)30(36)33-27-11-7-10-26(19-27)32-20-24-17-22(16-21-8-5-4-6-9-21)18-28(29(24)35)34(37)38/h4-15,17-20,35H,16H2,1-3H3,(H,33,36)/b32-20+
InChIKeyZCAZXYJCUUJUJD-UZWMFBFFSA-N
MW507.59 g/mol
LogP7.19
Rot. Bonds7

About N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide

N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide (PubChem CID 3916026) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
PubChem CID3916026
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC NameN-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3O)c2)cc1
InChIInChI=1S/C31H29N3O4/c1-31(2,3)25-14-12-23(13-15-25)30(36)33-27-11-7-10-26(19-27)32-20-24-17-22(16-21-8-5-4-6-9-21)18-28(29(24)35)34(37)38/h4-15,17-20,35H,16H2,1-3H3,(H,33,36)/b32-20+
InChIKeyZCAZXYJCUUJUJD-UZWMFBFFSA-N
XLogP7.19
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
CID 4086313
4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
CID 3587878
3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
CID 135799783
2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
CID 7349348
2-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone
CID 136865309
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide (CID 3916026) is N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3O)c2)cc1.
What is the InChIKey of N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide?
The InChIKey is ZCAZXYJCUUJUJD-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-31(2,3)25-14-12-23(13-15-25)30(36)33-27-11-7-10-26(19-27)32-20-24-17-22(16-21-8-5-4-6-9-21)18-28(29(24)35)34(37)38/h4-15,17-20,35H,16H2,1-3H3,(H,33,36)/b32-20+.
What are the key properties of N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide?
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide has a molecular weight of 507.59 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 3916026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).