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

C22H23N2O3- — CID 7259971

IUPAC4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NN=Cc2ccc(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)/p-1/t18-,19-/m1/s1
InChIKeyXYIDJLMIMJSDJT-RTBURBONSA-M
MW363.44 g/mol
LogP2.60
Rot. Bonds5

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

4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 7259971) has the molecular formula C22H23N2O3- and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
PubChem CID7259971
Molecular FormulaC22H23N2O3-
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NN=Cc2ccc(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)/p-1/t18-,19-/m1/s1
InChIKeyXYIDJLMIMJSDJT-RTBURBONSA-M
XLogP2.60
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
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
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4204674
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
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 137195621
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate (CID 7259971) is 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate is CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NN=Cc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is XYIDJLMIMJSDJT-RTBURBONSA-M. 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)/p-1/t18-,19-/m1/s1.
What are the key properties of 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate?
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 7259971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).