2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole

C21H19Cl4NO3 — CID 146484289

IUPAC2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2coc(Cl)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C21H19Cl4NO3/c1-21(2,14-9-17(23)19(18(24)10-14)27-8-7-22)13-3-5-16(6-4-13)28-11-15-12-29-20(25)26-15/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyMDTLQAOGCWLQBV-UHFFFAOYSA-N
MW475.20 g/mol
LogP7.16
Rot. Bonds8

About 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole

2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole (PubChem CID 146484289) has the molecular formula C21H19Cl4NO3 and a molecular weight of 475.20 g/mol. Its IUPAC name is 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole
PubChem CID146484289
Molecular FormulaC21H19Cl4NO3
Molecular Weight475.20 g/mol
Exact Mass473.01
IUPAC Name2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2coc(Cl)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C21H19Cl4NO3/c1-21(2,14-9-17(23)19(18(24)10-14)27-8-7-22)13-3-5-16(6-4-13)28-11-15-12-29-20(25)26-15/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyMDTLQAOGCWLQBV-UHFFFAOYSA-N
XLogP7.16
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.20
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole (CID 146484289) is 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole is CC(C)(c1ccc(OCc2coc(Cl)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is MDTLQAOGCWLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl4NO3/c1-21(2,14-9-17(23)19(18(24)10-14)27-8-7-22)13-3-5-16(6-4-13)28-11-15-12-29-20(25)26-15/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole?
2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 475.20 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 146484289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).