1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene

C26H24N2O — CID 174587242

IUPAC1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccncc1.c1cnoc1
InChIInChI=1S/C18H16.C5H5N.C3H3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1-3H
InChIKeyVIGHOVBZFZSOQU-UHFFFAOYSA-N
MW380.49 g/mol
LogP6.63
Rot. Bonds

About 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene

1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene (PubChem CID 174587242) has the molecular formula C26H24N2O and a molecular weight of 380.49 g/mol. Its IUPAC name is 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene
PubChem CID174587242
Molecular FormulaC26H24N2O
Molecular Weight380.49 g/mol
Exact Mass380.19
IUPAC Name1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccncc1.c1cnoc1
InChIInChI=1S/C18H16.C5H5N.C3H3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1-3H
InChIKeyVIGHOVBZFZSOQU-UHFFFAOYSA-N
XLogP6.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene (CID 174587242) is 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene is c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccncc1.c1cnoc1.
What is the InChIKey of 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene?
The InChIKey is VIGHOVBZFZSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H5N.C3H3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1-3H.
What are the key properties of 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene?
1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene has a molecular weight of 380.49 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174587242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).