[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

C27H26N4O8 — CID 3095551

IUPAC[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
SMILESCc1cc(C(C)(C)C)ccc1OCC(=O)NN=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H26N4O8/c1-17-10-20(27(2,3)4)8-9-24(17)38-16-25(32)29-28-15-18-6-5-7-23(11-18)39-26(33)19-12-21(30(34)35)14-22(13-19)31(36)37/h5-15H,16H2,1-4H3,(H,29,32)
InChIKeyGMIFUZUSRNABJY-UHFFFAOYSA-N
MW534.53 g/mol
LogP4.86
Rot. Bonds9

About [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 3095551) has the molecular formula C27H26N4O8 and a molecular weight of 534.53 g/mol. Its IUPAC name is [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID3095551
Molecular FormulaC27H26N4O8
Molecular Weight534.53 g/mol
Exact Mass534.18
IUPAC Name[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
SMILESCc1cc(C(C)(C)C)ccc1OCC(=O)NN=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H26N4O8/c1-17-10-20(27(2,3)4)8-9-24(17)38-16-25(32)29-28-15-18-6-5-7-23(11-18)39-26(33)19-12-21(30(34)35)14-22(13-19)31(36)37/h5-15H,16H2,1-4H3,(H,29,32)
InChIKeyGMIFUZUSRNABJY-UHFFFAOYSA-N
XLogP4.86
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
2-(4-tert-butyl-2-methylphenoxy)-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 1105092
2-(4-tert-butyl-2-methylphenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5441416
2-(4-tert-butyl-2-methylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135533037
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5338022

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (CID 3095551) is [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is Cc1cc(C(C)(C)C)ccc1OCC(=O)NN=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is GMIFUZUSRNABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O8/c1-17-10-20(27(2,3)4)8-9-24(17)38-16-25(32)29-28-15-18-6-5-7-23(11-18)39-26(33)19-12-21(30(34)35)14-22(13-19)31(36)37/h5-15H,16H2,1-4H3,(H,29,32).
What are the key properties of [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
[3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 534.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-tert-butyl-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 3095551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).