(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C12H12FNO4 — CID 112614281

IUPAC(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14-10(15)7-18-12-8(5-6-11(16)17)3-2-4-9(12)13/h2-6H,7H2,1H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyCFNAOXXUHVCVMN-AATRIKPKSA-N
MW253.23 g/mol
LogP1.05
Rot. Bonds5

About (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 112614281) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID112614281
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14-10(15)7-18-12-8(5-6-11(16)17)3-2-4-9(12)13/h2-6H,7H2,1H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyCFNAOXXUHVCVMN-AATRIKPKSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.05
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-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956984
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(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
2-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 112613129
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 112614281) is (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is CNC(=O)COc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is CFNAOXXUHVCVMN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-14-10(15)7-18-12-8(5-6-11(16)17)3-2-4-9(12)13/h2-6H,7H2,1H3,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.05, 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-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).