2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile

C26H22N2O — CID 167201388

IUPAC2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
SMILESCc1cccc(-c2cccc(-c3nc4cc5c(c(C#N)c4o3)CCC5)c2C)c1C
InChIInChI=1S/C26H22N2O/c1-15-7-4-9-19(16(15)2)20-10-6-11-21(17(20)3)26-28-24-13-18-8-5-12-22(18)23(14-27)25(24)29-26/h4,6-7,9-11,13H,5,8,12H2,1-3H3
InChIKeyWCLWRVWZERCDAE-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.45
Rot. Bonds2

About 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile

2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile (PubChem CID 167201388) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
PubChem CID167201388
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
SMILESCc1cccc(-c2cccc(-c3nc4cc5c(c(C#N)c4o3)CCC5)c2C)c1C
InChIInChI=1S/C26H22N2O/c1-15-7-4-9-19(16(15)2)20-10-6-11-21(17(20)3)26-28-24-13-18-8-5-12-22(18)23(14-27)25(24)29-26/h4,6-7,9-11,13H,5,8,12H2,1-3H3
InChIKeyWCLWRVWZERCDAE-UHFFFAOYSA-N
XLogP6.45
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide
CID 167201390
1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
CID 169040758
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176354
2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148187
2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 139338407
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
2-(2,3-dihydro-1H-inden-4-yl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 175845223
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
CID 162516011
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176366
2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 135148316
5-bromo-2-(2-bromo-3-methylphenyl)-1,3-benzoxazol-7-amine
CID 107982320

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?
The IUPAC name of 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile (CID 167201388) is 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile.
What is the SMILES notation for 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?
The canonical SMILES for 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile is Cc1cccc(-c2cccc(-c3nc4cc5c(c(C#N)c4o3)CCC5)c2C)c1C.
What is the InChIKey of 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?
The InChIKey is WCLWRVWZERCDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-15-7-4-9-19(16(15)2)20-10-6-11-21(17(20)3)26-28-24-13-18-8-5-12-22(18)23(14-27)25(24)29-26/h4,6-7,9-11,13H,5,8,12H2,1-3H3.
What are the key properties of 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?
2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile has a molecular weight of 378.48 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenyl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile is sourced from PubChem (CID 167201388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).