3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde

C12H14ClNO2 — CID 174473058

IUPAC3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde
SMILESO=CC1Oc2ccccc2N1CCCCCl
InChIInChI=1S/C12H14ClNO2/c13-7-3-4-8-14-10-5-1-2-6-11(10)16-12(14)9-15/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyUVMJISSKXVHDPI-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.43
Rot. Bonds5

About 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde

3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde (PubChem CID 174473058) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde
PubChem CID174473058
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde
SMILESO=CC1Oc2ccccc2N1CCCCCl
InChIInChI=1S/C12H14ClNO2/c13-7-3-4-8-14-10-5-1-2-6-11(10)16-12(14)9-15/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyUVMJISSKXVHDPI-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
CID 174487885
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde
CID 174921328
4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
CID 150103020
3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
CID 121224214
3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
CID 58389374
3-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-2H-1,3-benzoxazole
CID 89269771
3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde
CID 174551004
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole
CID 174253153
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
2-(4-chlorobutyl)-2,3-dihydro-1-benzofuran
CID 66363280

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde (CID 174473058) is 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde is O=CC1Oc2ccccc2N1CCCCCl.
What is the InChIKey of 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is UVMJISSKXVHDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-7-3-4-8-14-10-5-1-2-6-11(10)16-12(14)9-15/h1-2,5-6,9,12H,3-4,7-8H2.
What are the key properties of 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde?
3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 239.70 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 174473058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).