2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

C21H18N2O — CID 58077088

IUPAC2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILES[C-]#[N+]c1cccc(-c2nc3c(o2)CCC(c2cccc(C)c2)C3)c1
InChIInChI=1S/C21H18N2O/c1-14-5-3-6-15(11-14)16-9-10-20-19(13-16)23-21(24-20)17-7-4-8-18(12-17)22-2/h3-8,11-12,16H,9-10,13H2,1H3
InChIKeyAQDQZHABVYOPGY-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.47
Rot. Bonds2

About 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58077088) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58077088
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILES[C-]#[N+]c1cccc(-c2nc3c(o2)CCC(c2cccc(C)c2)C3)c1
InChIInChI=1S/C21H18N2O/c1-14-5-3-6-15(11-14)16-9-10-20-19(13-16)23-21(24-20)17-7-4-8-18(12-17)22-2/h3-8,11-12,16H,9-10,13H2,1H3
InChIKeyAQDQZHABVYOPGY-UHFFFAOYSA-N
XLogP5.47
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58077088) is 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is [C-]#[N+]c1cccc(-c2nc3c(o2)CCC(c2cccc(C)c2)C3)c1.
What is the InChIKey of 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is AQDQZHABVYOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-14-5-3-6-15(11-14)16-9-10-20-19(13-16)23-21(24-20)17-7-4-8-18(12-17)22-2/h3-8,11-12,16H,9-10,13H2,1H3.
What are the key properties of 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 314.39 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanophenyl)-5-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58077088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).