ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate

C31H25N3O2 — CID 39373772

IUPACethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=Nc3ccccn3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O2/c1-2-36-31(35)25-16-18-27(19-17-25)34-28(23-11-5-3-6-12-23)21-26(22-33-29-15-9-10-20-32-29)30(34)24-13-7-4-8-14-24/h3-22H,2H2,1H3
InChIKeyNVMVEGJLOSMSQX-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.13
Rot. Bonds7

About ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate

ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate (PubChem CID 39373772) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
PubChem CID39373772
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Nameethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=Nc3ccccn3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O2/c1-2-36-31(35)25-16-18-27(19-17-25)34-28(23-11-5-3-6-12-23)21-26(22-33-29-15-9-10-20-32-29)30(34)24-13-7-4-8-14-24/h3-22H,2H2,1H3
InChIKeyNVMVEGJLOSMSQX-UHFFFAOYSA-N
XLogP7.13
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126194440
ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 3128243
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126282752
1-[4-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845697
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 4241642
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate (CID 39373772) is ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=Nc3ccccn3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate?
The InChIKey is NVMVEGJLOSMSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-2-36-31(35)25-16-18-27(19-17-25)34-28(23-11-5-3-6-12-23)21-26(22-33-29-15-9-10-20-32-29)30(34)24-13-7-4-8-14-24/h3-22H,2H2,1H3.
What are the key properties of ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate?
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate has a molecular weight of 471.56 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 39373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).