2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C29H30F3NO5 — CID 142785877

IUPAC2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(C(F)(F)F)cc2CCNCCC(=O)OCc2ccccc2)cc1CC(=O)O
InChIInChI=1S/C29H30F3NO5/c1-2-37-26-11-8-21(16-23(26)18-27(34)35)25-10-9-24(29(30,31)32)17-22(25)12-14-33-15-13-28(36)38-19-20-6-4-3-5-7-20/h3-11,16-17,33H,2,12-15,18-19H2,1H3,(H,34,35)
InChIKeyNPLJDWIZWPULLS-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.66
Rot. Bonds13

About 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 142785877) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID142785877
Molecular FormulaC29H30F3NO5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(C(F)(F)F)cc2CCNCCC(=O)OCc2ccccc2)cc1CC(=O)O
InChIInChI=1S/C29H30F3NO5/c1-2-37-26-11-8-21(16-23(26)18-27(34)35)25-10-9-24(29(30,31)32)17-22(25)12-14-33-15-13-28(36)38-19-20-6-4-3-5-7-20/h3-11,16-17,33H,2,12-15,18-19H2,1H3,(H,34,35)
InChIKeyNPLJDWIZWPULLS-UHFFFAOYSA-N
XLogP5.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.66
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-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607864
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 163784607
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219155
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 142785877) is 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCOc1ccc(-c2ccc(C(F)(F)F)cc2CCNCCC(=O)OCc2ccccc2)cc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is NPLJDWIZWPULLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO5/c1-2-37-26-11-8-21(16-23(26)18-27(34)35)25-10-9-24(29(30,31)32)17-22(25)12-14-33-15-13-28(36)38-19-20-6-4-3-5-7-20/h3-11,16-17,33H,2,12-15,18-19H2,1H3,(H,34,35).
What are the key properties of 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 529.56 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 142785877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).