N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide

C27H23N5O6 — CID 126002192

IUPACN-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H23N5O6/c1-18-14-21(17-28-29-27(33)15-20-6-4-3-5-7-20)19(2)30(18)22-8-11-24(12-9-22)38-26-13-10-23(31(34)35)16-25(26)32(36)37/h3-14,16-17H,15H2,1-2H3,(H,29,33)/b28-17+
InChIKeyBBXYEKZMWHIDFQ-OGLMXYFKSA-N
MW513.51 g/mol
LogP5.40
Rot. Bonds9

About N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide

N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126002192) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
PubChem CID126002192
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC NameN-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H23N5O6/c1-18-14-21(17-28-29-27(33)15-20-6-4-3-5-7-20)19(2)30(18)22-8-11-24(12-9-22)38-26-13-10-23(31(34)35)16-25(26)32(36)37/h3-14,16-17H,15H2,1-2H3,(H,29,33)/b28-17+
InChIKeyBBXYEKZMWHIDFQ-OGLMXYFKSA-N
XLogP5.40
TPSA141.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126368990
2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
2-(2,4-dimethylphenyl)-N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 99944561
2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3305629
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide (CID 126002192) is N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide is Cc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is BBXYEKZMWHIDFQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-18-14-21(17-28-29-27(33)15-20-6-4-3-5-7-20)19(2)30(18)22-8-11-24(12-9-22)38-26-13-10-23(31(34)35)16-25(26)32(36)37/h3-14,16-17H,15H2,1-2H3,(H,29,33)/b28-17+.
What are the key properties of N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 513.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126002192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).