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

C35H34F3NO5 — CID 90748853

IUPAC2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1c(C(=O)NCCCCCCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C35H34F3NO5/c1-43-32-29(34(42)39-20-11-3-2-6-13-24-14-7-4-8-15-24)22-28(26-18-12-19-27(21-26)35(36,37)38)33(44-23-30(40)41)31(32)25-16-9-5-10-17-25/h4-5,7-10,12,14-19,21-22H,2-3,6,11,13,20,23H2,1H3,(H,39,42)(H,40,41)
InChIKeyMYGROUQUFBIGTL-UHFFFAOYSA-N
MW605.65 g/mol
LogP8.04
Rot. Bonds14

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

2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 90748853) has the molecular formula C35H34F3NO5 and a molecular weight of 605.65 g/mol. Its IUPAC name is 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID90748853
Molecular FormulaC35H34F3NO5
Molecular Weight605.65 g/mol
Exact Mass605.24
IUPAC Name2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1c(C(=O)NCCCCCCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C35H34F3NO5/c1-43-32-29(34(42)39-20-11-3-2-6-13-24-14-7-4-8-15-24)22-28(26-18-12-19-27(21-26)35(36,37)38)33(44-23-30(40)41)31(32)25-16-9-5-10-17-25/h4-5,7-10,12,14-19,21-22H,2-3,6,11,13,20,23H2,1H3,(H,39,42)(H,40,41)
InChIKeyMYGROUQUFBIGTL-UHFFFAOYSA-N
XLogP8.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91103500
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
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 141017157
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-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
N-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-1-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 89489641
2-(3-methoxyphenyl)-5-phenylmethoxy-N-(3-phenylpropyl)benzamide
CID 16663907
5-fluoro-N-[3-(methylamino)propyl]-2-[3-(trifluoromethyl)phenyl]benzamide
CID 119429718

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 90748853) is 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is COc1c(C(=O)NCCCCCCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is MYGROUQUFBIGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NO5/c1-43-32-29(34(42)39-20-11-3-2-6-13-24-14-7-4-8-15-24)22-28(26-18-12-19-27(21-26)35(36,37)38)33(44-23-30(40)41)31(32)25-16-9-5-10-17-25/h4-5,7-10,12,14-19,21-22H,2-3,6,11,13,20,23H2,1H3,(H,39,42)(H,40,41).
What are the key properties of 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 605.65 g/mol, XLogP of 8.04, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 90748853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).