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

C25H26ClN3O4 — CID 146520819

IUPACN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(C)c(OCCCl)c(C#N)c3)cc2)co1
InChIInChI=1S/C25H26ClN3O4/c1-16-11-20(12-18(13-27)23(16)31-10-9-26)25(3,4)19-5-7-22(8-6-19)32-14-21-15-33-24(29-21)28-17(2)30/h5-8,11-12,15H,9-10,14H2,1-4H3,(H,28,29,30)
InChIKeyNRCPZAGJJRXPOJ-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.34
Rot. Bonds9

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

N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide (PubChem CID 146520819) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide
PubChem CID146520819
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(C)c(OCCCl)c(C#N)c3)cc2)co1
InChIInChI=1S/C25H26ClN3O4/c1-16-11-20(12-18(13-27)23(16)31-10-9-26)25(3,4)19-5-7-22(8-6-19)32-14-21-15-33-24(29-21)28-17(2)30/h5-8,11-12,15H,9-10,14H2,1-4H3,(H,28,29,30)
InChIKeyNRCPZAGJJRXPOJ-UHFFFAOYSA-N
XLogP5.34
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.34
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 N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide?
The IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide (CID 146520819) is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide is CC(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(C)c(OCCCl)c(C#N)c3)cc2)co1.
What is the InChIKey of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide?
The InChIKey is NRCPZAGJJRXPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-16-11-20(12-18(13-27)23(16)31-10-9-26)25(3,4)19-5-7-22(8-6-19)32-14-21-15-33-24(29-21)28-17(2)30/h5-8,11-12,15H,9-10,14H2,1-4H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide?
N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide has a molecular weight of 467.95 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide is sourced from PubChem (CID 146520819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).