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

C23H21Cl2N3O4 — CID 146520508

IUPAC2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(c1ccc(OCc2nc(C(N)=O)co2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H21Cl2N3O4/c1-23(2,16-9-14(11-26)21(18(25)10-16)30-8-7-24)15-3-5-17(6-4-15)31-13-20-28-19(12-32-20)22(27)29/h3-6,9-10,12H,7-8,13H2,1-2H3,(H2,27,29)
InChIKeyNZZZSWRIDDCOSO-UHFFFAOYSA-N
MW474.34 g/mol
LogP4.82
Rot. Bonds9

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

2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 146520508) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
PubChem CID146520508
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(c1ccc(OCc2nc(C(N)=O)co2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H21Cl2N3O4/c1-23(2,16-9-14(11-26)21(18(25)10-16)30-8-7-24)15-3-5-17(6-4-15)31-13-20-28-19(12-32-20)22(27)29/h3-6,9-10,12H,7-8,13H2,1-2H3,(H2,27,29)
InChIKeyNZZZSWRIDDCOSO-UHFFFAOYSA-N
XLogP4.82
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide (CID 146520508) is 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide is CC(C)(c1ccc(OCc2nc(C(N)=O)co2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NZZZSWRIDDCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-23(2,16-9-14(11-26)21(18(25)10-16)30-8-7-24)15-3-5-17(6-4-15)31-13-20-28-19(12-32-20)22(27)29/h3-6,9-10,12H,7-8,13H2,1-2H3,(H2,27,29).
What are the key properties of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 474.34 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 146520508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).