4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol

C14H17Cl2NO3 — CID 102453481

IUPAC4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
SMILESCC1C(c2c(Cl)cccc2Cl)=NOC1OCCCCO
InChIInChI=1S/C14H17Cl2NO3/c1-9-13(12-10(15)5-4-6-11(12)16)17-20-14(9)19-8-3-2-7-18/h4-6,9,14,18H,2-3,7-8H2,1H3
InChIKeyCOHAGCBCOUWTCM-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.48
Rot. Bonds6

About 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol

4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol (PubChem CID 102453481) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
PubChem CID102453481
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
SMILESCC1C(c2c(Cl)cccc2Cl)=NOC1OCCCCO
InChIInChI=1S/C14H17Cl2NO3/c1-9-13(12-10(15)5-4-6-11(12)16)17-20-14(9)19-8-3-2-7-18/h4-6,9,14,18H,2-3,7-8H2,1H3
InChIKeyCOHAGCBCOUWTCM-UHFFFAOYSA-N
XLogP3.48
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol with MolForge

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Related Compounds

(4S,5R)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516856
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 10778542
(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 101081007
6-[(6-chloro-3-pyridinyl)oxy]hexan-1-ol
CID 103867951
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 10731903
5-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]pentan-1-ol
CID 114319269
(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 101080982
5-(3-methylcyclobutyl)oxypentan-1-ol
CID 134489229
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
CID 11221170
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
6-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702816

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol?
The IUPAC name of 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol (CID 102453481) is 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol.
What is the SMILES notation for 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol?
The canonical SMILES for 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol is CC1C(c2c(Cl)cccc2Cl)=NOC1OCCCCO.
What is the InChIKey of 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol?
The InChIKey is COHAGCBCOUWTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9-13(12-10(15)5-4-6-11(12)16)17-20-14(9)19-8-3-2-7-18/h4-6,9,14,18H,2-3,7-8H2,1H3.
What are the key properties of 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol?
4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol has a molecular weight of 318.20 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol is sourced from PubChem (CID 102453481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).