ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate

C17H14F3NO3 — CID 21041174

IUPACethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
SMILESCCOC(=O)c1cc(F)c(F)c(/C=N/OCc2ccccc2)c1F
InChIInChI=1S/C17H14F3NO3/c1-2-23-17(22)12-8-14(18)16(20)13(15(12)19)9-21-24-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b21-9+
InChIKeyIDCQRHBVSOPQSN-ZVBGSRNCSA-N
MW337.30 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate

ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate (PubChem CID 21041174) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate.

Molecular Properties

Compound Nameethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
PubChem CID21041174
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Nameethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
SMILESCCOC(=O)c1cc(F)c(F)c(/C=N/OCc2ccccc2)c1F
InChIInChI=1S/C17H14F3NO3/c1-2-23-17(22)12-8-14(18)16(20)13(15(12)19)9-21-24-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b21-9+
InChIKeyIDCQRHBVSOPQSN-ZVBGSRNCSA-N
XLogP3.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
CID 177474730
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
[2-oxo-2-(phenylmethoxyamino)ethyl] 2,3,4,5-tetrafluorobenzoate
CID 71887902
ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
CID 25018944
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate?
The IUPAC name of ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate (CID 21041174) is ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate.
What is the SMILES notation for ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate?
The canonical SMILES for ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate is CCOC(=O)c1cc(F)c(F)c(/C=N/OCc2ccccc2)c1F.
What is the InChIKey of ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate?
The InChIKey is IDCQRHBVSOPQSN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-2-23-17(22)12-8-14(18)16(20)13(15(12)19)9-21-24-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b21-9+.
What are the key properties of ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate?
ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate has a molecular weight of 337.30 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate is sourced from PubChem (CID 21041174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).