2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid

C31H26F3NO5 — CID 10347504

IUPAC2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
SMILESO=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H26F3NO5/c32-31(33,34)25-14-12-23(13-15-25)22-8-10-24(11-9-22)29(36)35-18-19-39-26-16-6-21(7-17-26)20-28(30(37)38)40-27-4-2-1-3-5-27/h1-17,28H,18-20H2,(H,35,36)(H,37,38)
InChIKeyBDPMANRQIYAOCJ-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.26
Rot. Bonds11

About 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid

2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 10347504) has the molecular formula C31H26F3NO5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID10347504
Molecular FormulaC31H26F3NO5
Molecular Weight549.55 g/mol
Exact Mass549.18
IUPAC Name2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
SMILESO=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H26F3NO5/c32-31(33,34)25-14-12-23(13-15-25)22-8-10-24(11-9-22)29(36)35-18-19-39-26-16-6-21(7-17-26)20-28(30(37)38)40-27-4-2-1-3-5-27/h1-17,28H,18-20H2,(H,35,36)(H,37,38)
InChIKeyBDPMANRQIYAOCJ-UHFFFAOYSA-N
XLogP6.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.26
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

ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
N-(3-phenoxypropyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55484171
N-[2-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508604
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 18625805
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
3-[[4-[3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
CID 67484209

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid (CID 10347504) is 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid is O=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is BDPMANRQIYAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO5/c32-31(33,34)25-14-12-23(13-15-25)22-8-10-24(11-9-22)29(36)35-18-19-39-26-16-6-21(7-17-26)20-28(30(37)38)40-27-4-2-1-3-5-27/h1-17,28H,18-20H2,(H,35,36)(H,37,38).
What are the key properties of 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid?
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 549.55 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10347504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).