3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C25H25Cl2NO4S — CID 158845567

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC2=CC=C(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H25Cl2NO4S/c1-25(2,20-13-18(15-28)24(23(27)14-20)31-11-10-26)19-5-7-21(8-6-19)32-16-17-4-9-22(12-17)33(3,29)30/h4-9,13-14H,10-12,16H2,1-3H3
InChIKeyLKDDUCDETTZTRW-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.79
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 158845567) has the molecular formula C25H25Cl2NO4S and a molecular weight of 506.45 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID158845567
Molecular FormulaC25H25Cl2NO4S
Molecular Weight506.45 g/mol
Exact Mass505.09
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC2=CC=C(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H25Cl2NO4S/c1-25(2,20-13-18(15-28)24(23(27)14-20)31-11-10-26)19-5-7-21(8-6-19)32-16-17-4-9-22(12-17)33(3,29)30/h4-9,13-14H,10-12,16H2,1-3H3
InChIKeyLKDDUCDETTZTRW-UHFFFAOYSA-N
XLogP5.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.79
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-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 158845567) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCC2=CC=C(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is LKDDUCDETTZTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO4S/c1-25(2,20-13-18(15-28)24(23(27)14-20)31-11-10-26)19-5-7-21(8-6-19)32-16-17-4-9-22(12-17)33(3,29)30/h4-9,13-14H,10-12,16H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 506.45 g/mol, XLogP of 5.79, 9 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-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 158845567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).