butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C27H28N4O3 — CID 126203741

IUPACbutyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H](C#N)c3ccccc3)c2C)cc1
InChIInChI=1S/C27H28N4O3/c1-4-5-15-34-27(33)22-11-13-24(14-12-22)31-19(2)16-23(20(31)3)18-29-30-26(32)25(17-28)21-9-7-6-8-10-21/h6-14,16,18,25H,4-5,15H2,1-3H3,(H,30,32)/b29-18-/t25-/m0/s1
InChIKeyHNCZAKRFYQMTKF-CIGKTAFOSA-N
MW456.55 g/mol
LogP4.81
Rot. Bonds9

About butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126203741) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126203741
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namebutyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H](C#N)c3ccccc3)c2C)cc1
InChIInChI=1S/C27H28N4O3/c1-4-5-15-34-27(33)22-11-13-24(14-12-22)31-19(2)16-23(20(31)3)18-29-30-26(32)25(17-28)21-9-7-6-8-10-21/h6-14,16,18,25H,4-5,15H2,1-3H3,(H,30,32)/b29-18-/t25-/m0/s1
InChIKeyHNCZAKRFYQMTKF-CIGKTAFOSA-N
XLogP4.81
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126213837
butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
CID 2280392
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94837990
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138045
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126203741) is butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H](C#N)c3ccccc3)c2C)cc1.
What is the InChIKey of butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is HNCZAKRFYQMTKF-CIGKTAFOSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-5-15-34-27(33)22-11-13-24(14-12-22)31-19(2)16-23(20(31)3)18-29-30-26(32)25(17-28)21-9-7-6-8-10-21/h6-14,16,18,25H,4-5,15H2,1-3H3,(H,30,32)/b29-18-/t25-/m0/s1.
What are the key properties of butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126203741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).