[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate

C29H29N3O5 — CID 4204674

IUPAC[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C=NNC(=O)C3CC3c3ccc(C(C)(C)C)cc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H29N3O5/c1-18-15-21(9-14-26(18)32(35)36)28(34)37-23-12-5-19(6-13-23)17-30-31-27(33)25-16-24(25)20-7-10-22(11-8-20)29(2,3)4/h5-15,17,24-25H,16H2,1-4H3,(H,31,33)
InChIKeyZJLJIUJLFZGTMJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.67
Rot. Bonds7

About [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate

[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate (PubChem CID 4204674) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
PubChem CID4204674
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C=NNC(=O)C3CC3c3ccc(C(C)(C)C)cc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H29N3O5/c1-18-15-21(9-14-26(18)32(35)36)28(34)37-23-12-5-19(6-13-23)17-30-31-27(33)25-16-24(25)20-7-10-22(11-8-20)29(2,3)4/h5-15,17,24-25H,16H2,1-4H3,(H,31,33)
InChIKeyZJLJIUJLFZGTMJ-UHFFFAOYSA-N
XLogP5.67
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate with MolForge

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Related Compounds

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3112310
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4252784
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619506
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate (CID 4204674) is [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)Oc2ccc(C=NNC(=O)C3CC3c3ccc(C(C)(C)C)cc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The InChIKey is ZJLJIUJLFZGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-18-15-21(9-14-26(18)32(35)36)28(34)37-23-12-5-19(6-13-23)17-30-31-27(33)25-16-24(25)20-7-10-22(11-8-20)29(2,3)4/h5-15,17,24-25H,16H2,1-4H3,(H,31,33).
What are the key properties of [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 499.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 4204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).