3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile

C27H26Cl2N2O4S — CID 166044682

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3c(c2)OCCN3S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-27(2,22-14-20(17-30)26(23(29)16-22)35-12-10-28)21-7-4-18(5-8-21)19-6-9-24-25(15-19)34-13-11-31(24)36(3,32)33/h4-9,14-16H,10-13H2,1-3H3
InChIKeyDRGIWYFQKUDJCD-UHFFFAOYSA-N
MW545.49 g/mol
LogP5.98
Rot. Bonds7

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile (PubChem CID 166044682) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile
PubChem CID166044682
Molecular FormulaC27H26Cl2N2O4S
Molecular Weight545.49 g/mol
Exact Mass544.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(-c2ccc3c(c2)OCCN3S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-27(2,22-14-20(17-30)26(23(29)16-22)35-12-10-28)21-7-4-18(5-8-21)19-6-9-24-25(15-19)34-13-11-31(24)36(3,32)33/h4-9,14-16H,10-13H2,1-3H3
InChIKeyDRGIWYFQKUDJCD-UHFFFAOYSA-N
XLogP5.98
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.98
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)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile (CID 166044682) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(-c2ccc3c(c2)OCCN3S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile?
The InChIKey is DRGIWYFQKUDJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-27(2,22-14-20(17-30)26(23(29)16-22)35-12-10-28)21-7-4-18(5-8-21)19-6-9-24-25(15-19)34-13-11-31(24)36(3,32)33/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile has a molecular weight of 545.49 g/mol, XLogP of 5.98, 7 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)-5-[2-[4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).