2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol

C24H30N4O3 — CID 87651029

IUPAC2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2cnc(CNc3ccc([N+](=O)[O-])cc3)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30N4O3/c1-23(2,3)18-11-15(12-19(22(18)29)24(4,5)6)20-13-26-21(27-20)14-25-16-7-9-17(10-8-16)28(30)31/h7-13,25,29H,14H2,1-6H3,(H,26,27)
InChIKeyBSMSRBFAEXLHAX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.90
Rot. Bonds5

About 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol

2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol (PubChem CID 87651029) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol
PubChem CID87651029
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2cnc(CNc3ccc([N+](=O)[O-])cc3)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30N4O3/c1-23(2,3)18-11-15(12-19(22(18)29)24(4,5)6)20-13-26-21(27-20)14-25-16-7-9-17(10-8-16)28(30)31/h7-13,25,29H,14H2,1-6H3,(H,26,27)
InChIKeyBSMSRBFAEXLHAX-UHFFFAOYSA-N
XLogP5.90
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
CID 60841562
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline
CID 113483011
2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 5180822
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
2-(3,5-ditert-butyl-4-hydroxyphenoxy)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 18765723
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 135673962
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 139795331

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol (CID 87651029) is 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol is CC(C)(C)c1cc(-c2cnc(CNc3ccc([N+](=O)[O-])cc3)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol?
The InChIKey is BSMSRBFAEXLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-23(2,3)18-11-15(12-19(22(18)29)24(4,5)6)20-13-26-21(27-20)14-25-16-7-9-17(10-8-16)28(30)31/h7-13,25,29H,14H2,1-6H3,(H,26,27).
What are the key properties of 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol?
2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol has a molecular weight of 422.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol is sourced from PubChem (CID 87651029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).