5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

C22H21Cl2N3O3 — CID 146535923

IUPAC5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(OCc2coc(N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-22(2,16-9-14(11-25)20(19(24)10-16)28-8-7-23)15-3-5-18(6-4-15)29-12-17-13-30-21(26)27-17/h3-6,9-10,13H,7-8,12H2,1-2H3,(H2,26,27)
InChIKeyKBMMDWCQLPBZPI-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.30
Rot. Bonds8

About 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (PubChem CID 146535923) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
PubChem CID146535923
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(OCc2coc(N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-22(2,16-9-14(11-25)20(19(24)10-16)28-8-7-23)15-3-5-18(6-4-15)29-12-17-13-30-21(26)27-17/h3-6,9-10,13H,7-8,12H2,1-2H3,(H2,26,27)
InChIKeyKBMMDWCQLPBZPI-UHFFFAOYSA-N
XLogP5.30
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.30
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 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (CID 146535923) is 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is CC(C)(c1ccc(OCc2coc(N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The InChIKey is KBMMDWCQLPBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-22(2,16-9-14(11-25)20(19(24)10-16)28-8-7-23)15-3-5-18(6-4-15)29-12-17-13-30-21(26)27-17/h3-6,9-10,13H,7-8,12H2,1-2H3,(H2,26,27).
What are the key properties of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile has a molecular weight of 446.33 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 146535923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).