2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C43H39F6NO6 — CID 22237486

IUPAC2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(C(F)(F)F)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C43H39F6NO6/c44-42(45,46)34-14-8-12-31(22-34)37-24-33(25-38(40(37)56-28-39(51)52)32-13-9-15-35(23-32)43(47,48)49)41(53)50-20-6-1-2-7-21-54-26-30-16-18-36(19-17-30)55-27-29-10-4-3-5-11-29/h3-5,8-19,22-25H,1-2,6-7,20-21,26-28H2,(H,50,53)(H,51,52)
InChIKeyIKRMGHITQISICT-UHFFFAOYSA-N
MW779.77 g/mol
LogP10.61
Rot. Bonds18

About 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 22237486) has the molecular formula C43H39F6NO6 and a molecular weight of 779.77 g/mol. Its IUPAC name is 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID22237486
Molecular FormulaC43H39F6NO6
Molecular Weight779.77 g/mol
Exact Mass779.27
IUPAC Name2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(C(F)(F)F)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C43H39F6NO6/c44-42(45,46)34-14-8-12-31(22-34)37-24-33(25-38(40(37)56-28-39(51)52)32-13-9-15-35(23-32)43(47,48)49)41(53)50-20-6-1-2-7-21-54-26-30-16-18-36(19-17-30)55-27-29-10-4-3-5-11-29/h3-5,8-19,22-25H,1-2,6-7,20-21,26-28H2,(H,50,53)(H,51,52)
InChIKeyIKRMGHITQISICT-UHFFFAOYSA-N
XLogP10.61
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 141017157
N-[4-(4-fluorophenoxy)butyl]-3-(trifluoromethyl)benzamide
CID 55454553
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
N-(3-phenoxypropyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55484171
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 22237486) is 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is O=C(O)COc1c(-c2cccc(C(F)(F)F)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is IKRMGHITQISICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F6NO6/c44-42(45,46)34-14-8-12-31(22-34)37-24-33(25-38(40(37)56-28-39(51)52)32-13-9-15-35(23-32)43(47,48)49)41(53)50-20-6-1-2-7-21-54-26-30-16-18-36(19-17-30)55-27-29-10-4-3-5-11-29/h3-5,8-19,22-25H,1-2,6-7,20-21,26-28H2,(H,50,53)(H,51,52).
What are the key properties of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 779.77 g/mol, XLogP of 10.61, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 22237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).