3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C24H24Cl2N2O4S — CID 146536048

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccc(S(C)(=O)=O)[nH]2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24Cl2N2O4S/c1-24(2,18-12-16(14-27)23(21(26)13-18)31-11-10-25)17-4-7-20(8-5-17)32-15-19-6-9-22(28-19)33(3,29)30/h4-9,12-13,28H,10-11,15H2,1-3H3
InChIKeyLEQVIZWGWPIHSH-UHFFFAOYSA-N
MW507.44 g/mol
LogP5.47
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146536048) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146536048
Molecular FormulaC24H24Cl2N2O4S
Molecular Weight507.44 g/mol
Exact Mass506.08
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccc(S(C)(=O)=O)[nH]2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24Cl2N2O4S/c1-24(2,18-12-16(14-27)23(21(26)13-18)31-11-10-25)17-4-7-20(8-5-17)32-15-19-6-9-22(28-19)33(3,29)30/h4-9,12-13,28H,10-11,15H2,1-3H3
InChIKeyLEQVIZWGWPIHSH-UHFFFAOYSA-N
XLogP5.47
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146536048) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccc(S(C)(=O)=O)[nH]2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is LEQVIZWGWPIHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c1-24(2,18-12-16(14-27)23(21(26)13-18)31-11-10-25)17-4-7-20(8-5-17)32-15-19-6-9-22(28-19)33(3,29)30/h4-9,12-13,28H,10-11,15H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 507.44 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 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-[(5-methylsulfonyl-1H-pyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146536048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).