ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

C26H23F4NO4 — CID 123509551

IUPACethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccc(OC)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO4/c1-3-34-25(32)16-23(31-20-10-13-24(33-2)22(27)15-20)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)35-26(28,29)30/h4-13,15H,3,14,16H2,1-2H3/b31-23+
InChIKeyQHQAAAIDEFVHAH-UQRQXUALSA-N
MW489.47 g/mol
LogP6.40
Rot. Bonds9

About ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate

ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (PubChem CID 123509551) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
PubChem CID123509551
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Nameethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C/C(=N\c1ccc(OC)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO4/c1-3-34-25(32)16-23(31-20-10-13-24(33-2)22(27)15-20)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)35-26(28,29)30/h4-13,15H,3,14,16H2,1-2H3/b31-23+
InChIKeyQHQAAAIDEFVHAH-UQRQXUALSA-N
XLogP6.40
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-Methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 57396459
Methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465
Benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
CID 11078235
Methyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11977325
Methyl 2-(2-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 60166816
Ethyl 3-(2-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
CID 90704996
Ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate
CID 90898836
Ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
CID 91073552
Ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate
CID 101257240
Ethyl 2-(4-methoxyphenyl)imino-2-[4-(trifluoromethyl)phenyl]acetate
CID 135078810
Ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079110
Propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate (CID 123509551) is ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is CCOC(=O)C/C(=N\c1ccc(OC)c(F)c1)c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
The InChIKey is QHQAAAIDEFVHAH-UQRQXUALSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-3-34-25(32)16-23(31-20-10-13-24(33-2)22(27)15-20)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)35-26(28,29)30/h4-13,15H,3,14,16H2,1-2H3/b31-23+.
What are the key properties of ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate?
ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate has a molecular weight of 489.47 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-4-methoxyphenyl)imino-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 123509551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).