2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

C25H22F3NO4 — CID 22930439

IUPAC2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1/C(C)=N/OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14H,13,15H2,1-2H3,(H,30,31)/b29-16+
InChIKeyDYMHYJGJBHWLDN-MUFRIFMGSA-N
MW457.45 g/mol
LogP5.95
Rot. Bonds8

About 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (PubChem CID 22930439) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
PubChem CID22930439
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1/C(C)=N/OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14H,13,15H2,1-2H3,(H,30,31)/b29-16+
InChIKeyDYMHYJGJBHWLDN-MUFRIFMGSA-N
XLogP5.95
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
CID 74010623
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219180
2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59218903
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 72534054
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
CID 7070388
2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
CID 155499378
(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 93116593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (CID 22930439) is 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1/C(C)=N/OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The InChIKey is DYMHYJGJBHWLDN-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-16(29-33-15-18-6-4-8-21(12-18)25(26,27)28)22-14-20(9-10-23(22)32-2)19-7-3-5-17(11-19)13-24(30)31/h3-12,14H,13,15H2,1-2H3,(H,30,31)/b29-16+.
What are the key properties of 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 22930439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).