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

C25H28Cl2N2O4 — CID 155702085

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
SMILESCC.COc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1
InChIInChI=1S/C23H22Cl2N2O4.C2H6/c1-23(2,17-10-15(12-26)21(20(25)11-17)29-9-8-24)16-4-6-18(7-5-16)30-14-19-13-27-22(28-3)31-19;1-2/h4-7,10-11,13H,8-9,14H2,1-3H3;1-2H3
InChIKeyCOKRPGAHVBQJED-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.76
Rot. Bonds9

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane (PubChem CID 155702085) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
PubChem CID155702085
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
SMILESCC.COc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1
InChIInChI=1S/C23H22Cl2N2O4.C2H6/c1-23(2,17-10-15(12-26)21(20(25)11-17)29-9-8-24)16-4-6-18(7-5-16)30-14-19-13-27-22(28-3)31-19;1-2/h4-7,10-11,13H,8-9,14H2,1-3H3;1-2H3
InChIKeyCOKRPGAHVBQJED-UHFFFAOYSA-N
XLogP6.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
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 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane (CID 155702085) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane is CC.COc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane?
The InChIKey is COKRPGAHVBQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4.C2H6/c1-23(2,17-10-15(12-26)21(20(25)11-17)29-9-8-24)16-4-6-18(7-5-16)30-14-19-13-27-22(28-3)31-19;1-2/h4-7,10-11,13H,8-9,14H2,1-3H3;1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane has a molecular weight of 491.42 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane is sourced from PubChem (CID 155702085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).