(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid

C13H14FNO4 — CID 112614254

IUPAC(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14FNO4/c1-2-15-11(16)8-19-13-9(6-7-12(17)18)4-3-5-10(13)14/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyKLYUUHMTCFZTEJ-VOTSOKGWSA-N
MW267.26 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 112614254) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID112614254
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14FNO4/c1-2-15-11(16)8-19-13-9(6-7-12(17)18)4-3-5-10(13)14/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyKLYUUHMTCFZTEJ-VOTSOKGWSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956984
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid (CID 112614254) is (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid is CCNC(=O)COc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is KLYUUHMTCFZTEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-15-11(16)8-19-13-9(6-7-12(17)18)4-3-5-10(13)14/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 112614254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).