5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one

C21H23N3O2 — CID 123420974

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one
SMILESCC=CC=C(C=CC)Cn1c(=O)[nH]c2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C21H23N3O2/c1-5-7-9-16(8-6-2)13-24-19-12-17(10-11-18(19)22-21(24)25)20-14(3)23-26-15(20)4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyLAHUDLRCTLZOIR-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.68
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one (PubChem CID 123420974) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one
PubChem CID123420974
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one
SMILESCC=CC=C(C=CC)Cn1c(=O)[nH]c2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C21H23N3O2/c1-5-7-9-16(8-6-2)13-24-19-12-17(10-11-18(19)22-21(24)25)20-14(3)23-26-15(20)4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyLAHUDLRCTLZOIR-UHFFFAOYSA-N
XLogP4.68
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane
CID 145233051
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
CID 167061903
7-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 121375946
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane
CID 177247354
3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethylbenzimidazol-2-one
CID 121375958
4-(3-benzyl-2-chlorobenzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one;1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-pyridin-3-ylbenzimidazol-2-amine;phosphoryl trichloride
CID 161166075
3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
CID 126692116
1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
CID 87057244
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diol
CID 138961435
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenol
CID 53218794
1-[(2Z,4Z)-2-aminohepta-2,4,6-trienyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 177247292
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfinamide;ethane
CID 144853226

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one (CID 123420974) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one is CC=CC=C(C=CC)Cn1c(=O)[nH]c2ccc(-c3c(C)noc3C)cc21.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one?
The InChIKey is LAHUDLRCTLZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-7-9-16(8-6-2)13-24-19-12-17(10-11-18(19)22-21(24)25)20-14(3)23-26-15(20)4/h5-12H,13H2,1-4H3,(H,22,25).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 123420974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).