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

C26H21Cl2N3O2 — CID 166044747

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3[nH]c(=O)ncc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H21Cl2N3O2/c1-26(2,21-12-18(14-29)24(22(28)13-21)33-10-9-27)20-6-3-16(4-7-20)17-5-8-23-19(11-17)15-30-25(32)31-23/h3-8,11-13,15H,9-10H2,1-2H3,(H,30,31,32)
InChIKeyDDALMIVUNCHLDJ-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.06
Rot. Bonds6

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile (PubChem CID 166044747) 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-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile
PubChem CID166044747
Molecular FormulaC26H21Cl2N3O2
Molecular Weight478.38 g/mol
Exact Mass477.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3[nH]c(=O)ncc3c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H21Cl2N3O2/c1-26(2,21-12-18(14-29)24(22(28)13-21)33-10-9-27)20-6-3-16(4-7-20)17-5-8-23-19(11-17)15-30-25(32)31-23/h3-8,11-13,15H,9-10H2,1-2H3,(H,30,31,32)
InChIKeyDDALMIVUNCHLDJ-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile (CID 166044747) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(-c2ccc3[nH]c(=O)ncc3c2)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-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile?
The InChIKey is DDALMIVUNCHLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2/c1-26(2,21-12-18(14-29)24(22(28)13-21)33-10-9-27)20-6-3-16(4-7-20)17-5-8-23-19(11-17)15-30-25(32)31-23/h3-8,11-13,15H,9-10H2,1-2H3,(H,30,31,32).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinazolin-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-quinazolin-6-yl)phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).