(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

C13H14FNO4 — CID 112614255

IUPAC(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14FNO4/c1-8(13(18)15-2)19-12-9(6-7-11(16)17)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,18)(H,16,17)/b7-6+
InChIKeyLXQYWTGENBUFIC-VOTSOKGWSA-N
MW267.26 g/mol
LogP1.44
Rot. Bonds5

About (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 112614255) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID112614255
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14FNO4/c1-8(13(18)15-2)19-12-9(6-7-11(16)17)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,18)(H,16,17)/b7-6+
InChIKeyLXQYWTGENBUFIC-VOTSOKGWSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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
2-(2-amino-6-fluorophenoxy)-N-methylpropanamide
CID 104831459
(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid
CID 112614291
2-[2-(aminomethyl)-6-fluorophenoxy]-N-methylpropanamide
CID 112608112
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
2-(2-fluoro-6-formylphenoxy)-N-pentan-3-ylpropanamide
CID 115955801
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
N-carbamoyl-2-(2-fluoro-6-formylphenoxy)propanamide
CID 112611670
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (CID 112614255) is (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is CNC(=O)C(C)Oc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is LXQYWTGENBUFIC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8(13(18)15-2)19-12-9(6-7-11(16)17)4-3-5-10(12)14/h3-8H,1-2H3,(H,15,18)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 112614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).