2-(10-methylphenanthren-9-yl)-1,3-benzoxazole

C22H15NO — CID 145303494

IUPAC2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccccc3o2)c2ccccc2c2ccccc12
InChIInChI=1S/C22H15NO/c1-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)21(14)22-23-19-12-6-7-13-20(19)24-22/h2-13H,1H3
InChIKeyUDCZPCDWUIZZQV-UHFFFAOYSA-N
MW309.37 g/mol
LogP6.11
Rot. Bonds1

About 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole

2-(10-methylphenanthren-9-yl)-1,3-benzoxazole (PubChem CID 145303494) has the molecular formula C22H15NO and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
PubChem CID145303494
Molecular FormulaC22H15NO
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccccc3o2)c2ccccc2c2ccccc12
InChIInChI=1S/C22H15NO/c1-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)21(14)22-23-19-12-6-7-13-20(19)24-22/h2-13H,1H3
InChIKeyUDCZPCDWUIZZQV-UHFFFAOYSA-N
XLogP6.11
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411806
2-[2,3,4,5,6-pentakis(10-methylphenazin-5-yl)phenyl]-1,3-benzoxazole
CID 164705907
4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
CID 11129738
2-methyl-1,3-benzoxazole;hydroiodide
CID 173239449
2-(4-methylquinolin-8-yl)-1,3-benzoxazole
CID 12597845
2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole
CID 90265454
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985

Frequently Asked Questions

What is the IUPAC name of 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole?
The IUPAC name of 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole (CID 145303494) is 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole is Cc1c(-c2nc3ccccc3o2)c2ccccc2c2ccccc12.
What is the InChIKey of 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole?
The InChIKey is UDCZPCDWUIZZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO/c1-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)21(14)22-23-19-12-6-7-13-20(19)24-22/h2-13H,1H3.
What are the key properties of 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole?
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole has a molecular weight of 309.37 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylphenanthren-9-yl)-1,3-benzoxazole is sourced from PubChem (CID 145303494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).