3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide

C31H25N3O2 — CID 3916824

IUPAC3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3cccc(O)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O2/c1-22-15-17-27(18-16-22)34-29(23-9-4-2-5-10-23)20-26(30(34)24-11-6-3-7-12-24)21-32-33-31(36)25-13-8-14-28(35)19-25/h2-21,35H,1H3,(H,33,36)
InChIKeyRYOHKGXVYQZUAV-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.59
Rot. Bonds6

About 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide

3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3916824) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID3916824
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3cccc(O)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O2/c1-22-15-17-27(18-16-22)34-29(23-9-4-2-5-10-23)20-26(30(34)24-11-6-3-7-12-24)21-32-33-31(36)25-13-8-14-28(35)19-25/h2-21,35H,1H3,(H,33,36)
InChIKeyRYOHKGXVYQZUAV-UHFFFAOYSA-N
XLogP6.59
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (CID 3916824) is 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3cccc(O)c3)c2-c2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is RYOHKGXVYQZUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-22-15-17-27(18-16-22)34-29(23-9-4-2-5-10-23)20-26(30(34)24-11-6-3-7-12-24)21-32-33-31(36)25-13-8-14-28(35)19-25/h2-21,35H,1H3,(H,33,36).
What are the key properties of 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?
3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 471.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3916824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).