5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole

C14H16ClNO2 — CID 79153679

IUPAC5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole
SMILESCCCCOc1ccc(-c2ocnc2CCl)cc1
InChIInChI=1S/C14H16ClNO2/c1-2-3-8-17-12-6-4-11(5-7-12)14-13(9-15)16-10-18-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeySDOHWUKPTPVOBT-UHFFFAOYSA-N
MW265.74 g/mol
LogP4.26
Rot. Bonds6

About 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole

5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole (PubChem CID 79153679) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole
PubChem CID79153679
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole
SMILESCCCCOc1ccc(-c2ocnc2CCl)cc1
InChIInChI=1S/C14H16ClNO2/c1-2-3-8-17-12-6-4-11(5-7-12)14-13(9-15)16-10-18-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeySDOHWUKPTPVOBT-UHFFFAOYSA-N
XLogP4.26
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-butoxyphenyl)-1,3-oxazol-4-yl]methanamine
CID 79139143
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
4-butyl-5-phenyl-1,3-oxazole
CID 119082964
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
4-(chloromethyl)-5-(3-chlorophenyl)-1,3-oxazole
CID 79154021
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole?
The IUPAC name of 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole (CID 79153679) is 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole is CCCCOc1ccc(-c2ocnc2CCl)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole?
The InChIKey is SDOHWUKPTPVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-2-3-8-17-12-6-4-11(5-7-12)14-13(9-15)16-10-18-14/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole?
5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole has a molecular weight of 265.74 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-4-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 79153679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).