2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole

C16H14ClNO — CID 142008394

IUPAC2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(Cc3ccc(CCl)cc3)nc2c1
InChIInChI=1S/C16H14ClNO/c1-11-2-7-15-14(8-11)18-16(19-15)9-12-3-5-13(10-17)6-4-12/h2-8H,9-10H2,1H3
InChIKeyQDMQCASBKUBWFF-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.47
Rot. Bonds3

About 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole

2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole (PubChem CID 142008394) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
PubChem CID142008394
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(Cc3ccc(CCl)cc3)nc2c1
InChIInChI=1S/C16H14ClNO/c1-11-2-7-15-14(8-11)18-16(19-15)9-12-3-5-13(10-17)6-4-12/h2-8H,9-10H2,1H3
InChIKeyQDMQCASBKUBWFF-UHFFFAOYSA-N
XLogP4.47
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole (CID 142008394) is 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(Cc3ccc(CCl)cc3)nc2c1.
What is the InChIKey of 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole?
The InChIKey is QDMQCASBKUBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-2-7-15-14(8-11)18-16(19-15)9-12-3-5-13(10-17)6-4-12/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole?
2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole has a molecular weight of 271.75 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 142008394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).