ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate

C19H18F3NO4 — CID 3492337

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4/c1-3-27-17(25)18(26,19(20,21)22)14-8-9-15(12(2)10-14)23-11-13-6-4-5-7-16(13)24/h4-11,24,26H,3H2,1-2H3/b23-11+
InChIKeyUGAPZYQYIXSBCE-FOKLQQMPSA-N
MW381.35 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate (PubChem CID 3492337) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
PubChem CID3492337
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4/c1-3-27-17(25)18(26,19(20,21)22)14-8-9-15(12(2)10-14)23-11-13-6-4-5-7-16(13)24/h4-11,24,26H,3H2,1-2H3/b23-11+
InChIKeyUGAPZYQYIXSBCE-FOKLQQMPSA-N
XLogP3.76
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 151059968
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
2-chloro-4-[(2-hydroxyphenyl)methylideneamino]-5-methylphenol
CID 135689629
2-[(2-fluoro-5-methylphenyl)iminomethyl]phenol
CID 4857118
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate (CID 3492337) is ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate is CCOC(=O)C(O)(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate?
The InChIKey is UGAPZYQYIXSBCE-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-3-27-17(25)18(26,19(20,21)22)14-8-9-15(12(2)10-14)23-11-13-6-4-5-7-16(13)24/h4-11,24,26H,3H2,1-2H3/b23-11+.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate has a molecular weight of 381.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate is sourced from PubChem (CID 3492337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).