3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile

C18H17Cl2NO2 — CID 146484321

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C18H17Cl2NO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyAVRSCASDNQJKGR-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.86
Rot. Bonds5

About 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile (PubChem CID 146484321) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
PubChem CID146484321
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C18H17Cl2NO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyAVRSCASDNQJKGR-UHFFFAOYSA-N
XLogP4.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-6-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 60150798
4-(2-(3-Chloro-4-(2-chloroethoxy)-5-cyanophenyl)propan-2-yl)phenyl trifluoromethanesulfonate
CID 165368356
3-Chloro-2-(2-chloroethoxy)-5-(2-(4-ethynylphenyl)propan-2-yl)benzonitrile
CID 165368351
3-Chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile
CID 165368355
3-Chloro-2-(2-chloroethoxy)-5-(2-(4-((trimethylsilyl)ethynyl)phenyl)propan-2-yl)benzonitrile
CID 165368357
4-[3-Chloro-4-(3-chloropropoxy)-5-fluorophenyl]benzonitrile
CID 22994559
1,3-Dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 145382525
4-[2-[3,5-Dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol
CID 146484406
2-[1-(2-Tert-butyl-6-chloro-3-fluorophenoxy)-2-methylpropan-2-yl]-3-fluorophenol
CID 146658768
2-(2-Chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
CID 169131376
1-[4-[2-[3-Chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol
CID 170373710
4-(2-Chloro-6-fluorophenoxy)-3-(hydroxymethyl)benzonitrile
CID 178142432

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile (CID 146484321) is 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile is CC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The InChIKey is AVRSCASDNQJKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile has a molecular weight of 350.25 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile is sourced from PubChem (CID 146484321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).