4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid

C22H24N2O3 — CID 7334331

IUPAC4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)17-10-8-15(9-11-17)18-12-19(18)20(25)24-23-13-14-4-6-16(7-5-14)21(26)27/h4-11,13,18-19H,12H2,1-3H3,(H,24,25)(H,26,27)/b23-13-/t18-,19-/m0/s1
InChIKeyXYIDJLMIMJSDJT-HNGNLUIFSA-N
MW364.45 g/mol
LogP3.94
Rot. Bonds5

About 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 7334331) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID7334331
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)17-10-8-15(9-11-17)18-12-19(18)20(25)24-23-13-14-4-6-16(7-5-14)21(26)27/h4-11,13,18-19H,12H2,1-3H3,(H,24,25)(H,26,27)/b23-13-/t18-,19-/m0/s1
InChIKeyXYIDJLMIMJSDJT-HNGNLUIFSA-N
XLogP3.94
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
2-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]cyclopropane-1-carboxamide
CID 16719292
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4204674

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid (CID 7334331) is 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid is CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is XYIDJLMIMJSDJT-HNGNLUIFSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)17-10-8-15(9-11-17)18-12-19(18)20(25)24-23-13-14-4-6-16(7-5-14)21(26)27/h4-11,13,18-19H,12H2,1-3H3,(H,24,25)(H,26,27)/b23-13-/t18-,19-/m0/s1.
What are the key properties of 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 7334331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).