6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid

C27H25Cl2NO3 — CID 143128406

IUPAC6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid
SMILESN#Cc1ccc(OCCCCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H25Cl2NO3/c28-24-13-11-22(12-14-24)21-8-4-19(5-9-21)6-10-23(27(31)32)3-1-2-16-33-26-15-7-20(18-30)17-25(26)29/h4-5,7-9,11-15,17,23H,1-3,6,10,16H2,(H,31,32)
InChIKeyBIWBMCWZGZOLBD-UHFFFAOYSA-N
MW482.41 g/mol
LogP7.41
Rot. Bonds11

About 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid

6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid (PubChem CID 143128406) has the molecular formula C27H25Cl2NO3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid
PubChem CID143128406
Molecular FormulaC27H25Cl2NO3
Molecular Weight482.41 g/mol
Exact Mass481.12
IUPAC Name6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid
SMILESN#Cc1ccc(OCCCCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H25Cl2NO3/c28-24-13-11-22(12-14-24)21-8-4-19(5-9-21)6-10-23(27(31)32)3-1-2-16-33-26-15-7-20(18-30)17-25(26)29/h4-5,7-9,11-15,17,23H,1-3,6,10,16H2,(H,31,32)
InChIKeyBIWBMCWZGZOLBD-UHFFFAOYSA-N
XLogP7.41
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 46244427
2-(2-chloro-4-cyanophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 8975722
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 46244326
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16601271
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
2-(2-chloro-4-cyanophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8977221
2-(2-chloro-4-cyanophenoxy)-N-[(2R)-octan-2-yl]acetamide
CID 8978141
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid?
The IUPAC name of 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid (CID 143128406) is 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid.
What is the SMILES notation for 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid?
The canonical SMILES for 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid is N#Cc1ccc(OCCCCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid?
The InChIKey is BIWBMCWZGZOLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO3/c28-24-13-11-22(12-14-24)21-8-4-19(5-9-21)6-10-23(27(31)32)3-1-2-16-33-26-15-7-20(18-30)17-25(26)29/h4-5,7-9,11-15,17,23H,1-3,6,10,16H2,(H,31,32).
What are the key properties of 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid?
6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid has a molecular weight of 482.41 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid is sourced from PubChem (CID 143128406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).