3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid

C24H20F3NO4 — CID 170432238

IUPAC3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid
SMILESCOc1cccc(/N=C(\C)C(C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H20F3NO4/c1-15(28-19-4-3-5-21(14-19)31-2)22(23(29)30)18-8-6-16(7-9-18)17-10-12-20(13-11-17)32-24(25,26)27/h3-14,22H,1-2H3,(H,29,30)/b28-15+
InChIKeyGLVCHYCDGDDNMB-RWPZCVJISA-N
MW443.42 g/mol
LogP6.22
Rot. Bonds7

About 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid

3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid (PubChem CID 170432238) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid
PubChem CID170432238
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid
SMILESCOc1cccc(/N=C(\C)C(C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H20F3NO4/c1-15(28-19-4-3-5-21(14-19)31-2)22(23(29)30)18-8-6-16(7-9-18)17-10-12-20(13-11-17)32-24(25,26)27/h3-14,22H,1-2H3,(H,29,30)/b28-15+
InChIKeyGLVCHYCDGDDNMB-RWPZCVJISA-N
XLogP6.22
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[C-ethyl-N-(3-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499000
Ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
CID 123509551
Ethyl 3-phenylimino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
CID 123886820
Ethyl 3-(3,4-difluorophenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
CID 123947616
2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 168854384
2-[[2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
CID 175569158
(2S)-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
CID 175569194
Ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate
CID 175972254
Ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
CID 91930691
ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate
CID 90868326
Ethyl 3-(3-methoxyphenyl)imino-2-phenylpropanoate
CID 91132449
Ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate
CID 91333130

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid (CID 170432238) is 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid is COc1cccc(/N=C(\C)C(C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid?
The InChIKey is GLVCHYCDGDDNMB-RWPZCVJISA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-15(28-19-4-3-5-21(14-19)31-2)22(23(29)30)18-8-6-16(7-9-18)17-10-12-20(13-11-17)32-24(25,26)27/h3-14,22H,1-2H3,(H,29,30)/b28-15+.
What are the key properties of 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid?
3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid has a molecular weight of 443.42 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 170432238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).