4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C21H23F2NO3 — CID 19041140

IUPAC4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOc1ccc(OCCC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C21H23F2NO3/c1-2-3-12-25-16-7-9-17(10-8-16)26-13-11-15-14-27-21(24-15)20-18(22)5-4-6-19(20)23/h4-10,15H,2-3,11-14H2,1H3
InChIKeyWWUZRXJPPAAIEV-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.76
Rot. Bonds9

About 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 19041140) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID19041140
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOc1ccc(OCCC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C21H23F2NO3/c1-2-3-12-25-16-7-9-17(10-8-16)26-13-11-15-14-27-21(24-15)20-18(22)5-4-6-19(20)23/h4-10,15H,2-3,11-14H2,1H3
InChIKeyWWUZRXJPPAAIEV-UHFFFAOYSA-N
XLogP4.76
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenyl)-4-(2-naphthalen-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 19041182
2-(2,6-difluorophenyl)-4-[[4-(4-ethylphenoxy)phenoxy]methyl]-4,5-dihydro-1,3-oxazole
CID 19424076
4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 139794188
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
2-(2,6-difluorophenyl)-4-[[4-(4-ethylphenyl)-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
CID 19424106
4-[2-(3,4-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67180774
4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 142672364
(4R)-4-ethyl-2-(6-tetradecoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 71422736
2-(2,6-difluorophenyl)-4-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]-4,5-dihydro-1,3-oxazole
CID 71739604
2-(2,6-difluorophenyl)-4-(2-methoxy-4-nonylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008050
2-(2,6-difluorophenyl)-4-[4-(phenoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 167550722
4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 87141692

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 19041140) is 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCOc1ccc(OCCC2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is WWUZRXJPPAAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-2-3-12-25-16-7-9-17(10-8-16)26-13-11-15-14-27-21(24-15)20-18(22)5-4-6-19(20)23/h4-10,15H,2-3,11-14H2,1H3.
What are the key properties of 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 375.42 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19041140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).