3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile

C25H25Cl2N3O2 — CID 167091027

IUPAC3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCc1nccc(C(C)Oc2ccc(C(C)(C)c3ccc(Cl)c(OCCCl)c3C#N)cc2)n1
InChIInChI=1S/C25H25Cl2N3O2/c1-16(23-11-13-29-17(2)30-23)32-19-7-5-18(6-8-19)25(3,4)21-9-10-22(27)24(20(21)15-28)31-14-12-26/h5-11,13,16H,12,14H2,1-4H3
InChIKeyNJRNYMVRLPEYQO-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.39
Rot. Bonds8

About 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091027) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID167091027
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCc1nccc(C(C)Oc2ccc(C(C)(C)c3ccc(Cl)c(OCCCl)c3C#N)cc2)n1
InChIInChI=1S/C25H25Cl2N3O2/c1-16(23-11-13-29-17(2)30-23)32-19-7-5-18(6-8-19)25(3,4)21-9-10-22(27)24(20(21)15-28)31-14-12-26/h5-11,13,16H,12,14H2,1-4H3
InChIKeyNJRNYMVRLPEYQO-UHFFFAOYSA-N
XLogP6.39
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
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 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile (CID 167091027) is 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile is Cc1nccc(C(C)Oc2ccc(C(C)(C)c3ccc(Cl)c(OCCCl)c3C#N)cc2)n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is NJRNYMVRLPEYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-16(23-11-13-29-17(2)30-23)32-19-7-5-18(6-8-19)25(3,4)21-9-10-22(27)24(20(21)15-28)31-14-12-26/h5-11,13,16H,12,14H2,1-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 470.40 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-6-[2-[4-[1-(2-methylpyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).