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

C43H39F6NO6 — CID 18425942

IUPAC2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C43H39F6NO6/c44-42(45,46)35-15-9-13-32(23-35)31-12-8-14-33(22-31)37-24-34(25-38(43(47,48)49)40(37)56-28-39(51)52)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)
InChIKeyPXIJFNDQVALIIE-UHFFFAOYSA-N
MW779.77 g/mol
LogP10.61
Rot. Bonds18

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

2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid (PubChem CID 18425942) 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-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid
PubChem CID18425942
Molecular FormulaC43H39F6NO6
Molecular Weight779.77 g/mol
Exact Mass779.27
IUPAC Name2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C43H39F6NO6/c44-42(45,46)35-15-9-13-32(23-35)31-12-8-14-33(22-31)37-24-34(25-38(43(47,48)49)40(37)56-28-39(51)52)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)
InChIKeyPXIJFNDQVALIIE-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid (CID 18425942) is 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid is O=C(O)COc1c(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc(C(=O)NCCCCCCOCc2ccc(OCc3ccccc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid?
The InChIKey is PXIJFNDQVALIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F6NO6/c44-42(45,46)35-15-9-13-32(23-35)31-12-8-14-33(22-31)37-24-34(25-38(43(47,48)49)40(37)56-28-39(51)52)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-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid?
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)-6-[3-[3-(trifluoromethyl)phenyl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 18425942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).