3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile

C26H21Cl2N3O2 — CID 166044768

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3[nH]c(=O)cnc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H21Cl2N3O2/c1-26(2,20-11-18(14-29)25(21(28)13-20)33-10-9-27)19-6-3-16(4-7-19)17-5-8-22-23(12-17)30-15-24(32)31-22/h3-8,11-13,15H,9-10H2,1-2H3,(H,31,32)
InChIKeyGLEXCGVRQVHLCM-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.06
Rot. Bonds6

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile (PubChem CID 166044768) has the molecular formula C26H21Cl2N3O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile
PubChem CID166044768
Molecular FormulaC26H21Cl2N3O2
Molecular Weight478.38 g/mol
Exact Mass477.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3[nH]c(=O)cnc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H21Cl2N3O2/c1-26(2,20-11-18(14-29)25(21(28)13-20)33-10-9-27)19-6-3-16(4-7-19)17-5-8-22-23(12-17)30-15-24(32)31-22/h3-8,11-13,15H,9-10H2,1-2H3,(H,31,32)
InChIKeyGLEXCGVRQVHLCM-UHFFFAOYSA-N
XLogP6.06
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile
CID 166044747
5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 170523228
N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
CID 169251892
N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide
CID 166044658
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
CID 166091024
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 168874066
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146484411
5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 166044804
N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide
CID 166044759
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146536085
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(ethylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 158781128
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
CID 155702085

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile (CID 166044768) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(-c2ccc3[nH]c(=O)cnc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile?
The InChIKey is GLEXCGVRQVHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2/c1-26(2,20-11-18(14-29)25(21(28)13-20)33-10-9-27)19-6-3-16(4-7-19)17-5-8-22-23(12-17)30-15-24(32)31-22/h3-8,11-13,15H,9-10H2,1-2H3,(H,31,32).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile has a molecular weight of 478.38 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).