2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid

C25H30F3NO3 — CID 142162870

IUPAC2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
SMILES[H]/N=C(/c1cc(CCC)c(C(C(=O)O)c2ccc(C(C)C)cc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-5-7-17-13-19(23(29)25(26,27)28)22(30)18(8-6-2)20(17)21(24(31)32)16-11-9-15(10-12-16)14(3)4/h9-14,21,29-30H,5-8H2,1-4H3,(H,31,32)/b29-23-
InChIKeyFXTUWKGKEMINFF-FAJYDZGRSA-N
MW449.51 g/mol
LogP6.57
Rot. Bonds9

About 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid

2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 142162870) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID142162870
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
SMILES[H]/N=C(/c1cc(CCC)c(C(C(=O)O)c2ccc(C(C)C)cc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-5-7-17-13-19(23(29)25(26,27)28)22(30)18(8-6-2)20(17)21(24(31)32)16-11-9-15(10-12-16)14(3)4/h9-14,21,29-30H,5-8H2,1-4H3,(H,31,32)/b29-23-
InChIKeyFXTUWKGKEMINFF-FAJYDZGRSA-N
XLogP6.57
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-Carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid
CID 15125137
Ethyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
CID 68433233
Methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
CID 68835777
2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501378
2-[2-Methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501380
(Z)-7-(4-fluorophenyl)-7-(2-hydroxy-5-hydroxyiminomethyl-3,4,6-trimethylphenyl)heptanoic acid
CID 136403404
(E)-7-(4-fluorophenyl)-7-(2-hydroxy-5-hydroxyiminomethyl-3,4,6-trimethylphenyl)heptanoic acid
CID 136403405
3-[[8-Fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137099345
[3-[2-Carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
CID 142162830
2-[3-Hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 142781169
2-(4-Chlorophenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]acetic acid
CID 148179789
7-(4-Fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid
CID 154041587

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid (CID 142162870) is 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid is [H]/N=C(/c1cc(CCC)c(C(C(=O)O)c2ccc(C(C)C)cc2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is FXTUWKGKEMINFF-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-5-7-17-13-19(23(29)25(26,27)28)22(30)18(8-6-2)20(17)21(24(31)32)16-11-9-15(10-12-16)14(3)4/h9-14,21,29-30H,5-8H2,1-4H3,(H,31,32)/b29-23-.
What are the key properties of 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid?
2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 449.51 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 142162870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).