N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide

C23H23Cl3N2O4 — CID 146520273

IUPACN-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1ncoc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C23H23Cl3N2O4/c1-14(29)28-22-20(32-13-27-22)12-31-17-6-4-15(5-7-17)23(2,3)16-10-18(25)21(19(26)11-16)30-9-8-24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,29)
InChIKeyPFXOSYXCATWVPU-UHFFFAOYSA-N
MW497.81 g/mol
LogP6.46
Rot. Bonds9

About N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide

N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide (PubChem CID 146520273) has the molecular formula C23H23Cl3N2O4 and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide
PubChem CID146520273
Molecular FormulaC23H23Cl3N2O4
Molecular Weight497.81 g/mol
Exact Mass496.07
IUPAC NameN-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1ncoc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C23H23Cl3N2O4/c1-14(29)28-22-20(32-13-27-22)12-31-17-6-4-15(5-7-17)23(2,3)16-10-18(25)21(19(26)11-16)30-9-8-24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,29)
InChIKeyPFXOSYXCATWVPU-UHFFFAOYSA-N
XLogP6.46
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide (CID 146520273) is N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide is CC(=O)Nc1ncoc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1.
What is the InChIKey of N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide?
The InChIKey is PFXOSYXCATWVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4/c1-14(29)28-22-20(32-13-27-22)12-31-17-6-4-15(5-7-17)23(2,3)16-10-18(25)21(19(26)11-16)30-9-8-24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,28,29).
What are the key properties of N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide?
N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide has a molecular weight of 497.81 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide is sourced from PubChem (CID 146520273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).