1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol

C35H26N6O3 — CID 159004372

IUPAC1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol
SMILESO=Cc1ccc2c(c1)ncn2-c1cccc(-c2ccon2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H15N3O.C17H11N3O2/c22-12-14-6-7-18-17(10-14)19-13-21(18)16-5-3-4-15(11-16)20-8-1-2-9-20;21-10-12-4-5-17-16(8-12)18-11-20(17)14-3-1-2-13(9-14)15-6-7-22-19-15/h1-11,13,22H,12H2;1-11H
InChIKeyJRSSAAOBURVADA-UHFFFAOYSA-N
MW578.63 g/mol
LogP6.80
Rot. Bonds6

About 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol

1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol (PubChem CID 159004372) has the molecular formula C35H26N6O3 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol
PubChem CID159004372
Molecular FormulaC35H26N6O3
Molecular Weight578.63 g/mol
Exact Mass578.21
IUPAC Name1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol
SMILESO=Cc1ccc2c(c1)ncn2-c1cccc(-c2ccon2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H15N3O.C17H11N3O2/c22-12-14-6-7-18-17(10-14)19-13-21(18)16-5-3-4-15(11-16)20-8-1-2-9-20;21-10-12-4-5-17-16(8-12)18-11-20(17)14-3-1-2-13(9-14)15-6-7-22-19-15/h1-11,13,22H,12H2;1-11H
InChIKeyJRSSAAOBURVADA-UHFFFAOYSA-N
XLogP6.80
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol
CID 134457258
1-(3-Bromophenyl)benzimidazole-5-carbaldehyde;1-[1-(3-bromophenyl)benzimidazol-5-yl]ethanone;3-[1-(3-bromophenyl)benzimidazol-5-yl]-1,2-oxazole;1-[1-(3-bromophenyl)benzimidazol-5-yl]-2,2,2-trifluoroethanol;1-(3-bromophenyl)-5-isocyanobenzimidazole;1-(3-bromophenyl)-5-(trifluoromethyl)benzimidazole
CID 160301086
1-[1-[3-(1,2-Oxazol-3-yl)phenyl]benzimidazol-5-yl]ethanol
CID 11150888
[1-[3-(1,2-Oxazol-3-yl)phenyl]benzimidazol-5-yl]methanol
CID 11426321
1-[2-[3-[5-(1,2-Oxazol-5-yl)benzimidazol-1-yl]phenyl]phenyl]ethanone
CID 24768648
2-[3-[5-(1,2-Oxazol-5-yl)benzimidazol-1-yl]phenyl]benzamide
CID 24768655
5-(5-Isoxazolyl)-1-(3-(4-pyrimidinyl)phenyl)benzimidazole
CID 53985945
3-[1-(3-Imidazol-1-ylphenyl)benzimidazol-5-yl]-1,2-oxazole
CID 54165301
5-(3-Isoxazolyl)-1-(3-(4-pyrimidinyl)phenyl)benzimidazole
CID 54460661
5-[1-(3-Pyridin-3-ylphenyl)benzimidazol-5-yl]-1,2-oxazole
CID 54555296
2-Hydroxy-2-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)imidazol-1-yl]phenyl]-1-phenylethanone
CID 67438588
2-Hydroxy-1-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)imidazol-1-yl]phenyl]-2-phenylethanone
CID 67438590

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol?
The IUPAC name of 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol (CID 159004372) is 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol.
What is the SMILES notation for 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol?
The canonical SMILES for 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol is O=Cc1ccc2c(c1)ncn2-c1cccc(-c2ccon2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-n2cccc2)c1.
What is the InChIKey of 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol?
The InChIKey is JRSSAAOBURVADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.C17H11N3O2/c22-12-14-6-7-18-17(10-14)19-13-21(18)16-5-3-4-15(11-16)20-8-1-2-9-20;21-10-12-4-5-17-16(8-12)18-11-20(17)14-3-1-2-13(9-14)15-6-7-22-19-15/h1-11,13,22H,12H2;1-11H.
What are the key properties of 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol?
1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol has a molecular weight of 578.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol is sourced from PubChem (CID 159004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).