2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde

C16H13NO3 — CID 82160122

IUPAC2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCOc1ccc(Cc2nc3cc(C=O)ccc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-19-13-5-2-11(3-6-13)9-16-17-14-8-12(10-18)4-7-15(14)20-16/h2-8,10H,9H2,1H3
InChIKeyOHPLWHYIMYTRAB-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.24
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde

2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 82160122) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde
PubChem CID82160122
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCOc1ccc(Cc2nc3cc(C=O)ccc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-19-13-5-2-11(3-6-13)9-16-17-14-8-12(10-18)4-7-15(14)20-16/h2-8,10H,9H2,1H3
InChIKeyOHPLWHYIMYTRAB-UHFFFAOYSA-N
XLogP3.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde (CID 82160122) is 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde is COc1ccc(Cc2nc3cc(C=O)ccc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is OHPLWHYIMYTRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-13-5-2-11(3-6-13)9-16-17-14-8-12(10-18)4-7-15(14)20-16/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde?
2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 267.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 82160122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).