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

C14H13FN2O4 — CID 115956984

IUPAC(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O4/c15-11-4-1-3-10(5-6-13(19)20)14(11)21-9-12(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyHGSODSOYMXKGJM-AATRIKPKSA-N
MW292.27 g/mol
LogP1.33
Rot. Bonds7

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

(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 115956984) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID115956984
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESN#CCCNC(=O)COc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O4/c15-11-4-1-3-10(5-6-13(19)20)14(11)21-9-12(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyHGSODSOYMXKGJM-AATRIKPKSA-N
XLogP1.33
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
CID 112608784
(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115957049
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid (CID 115956984) is (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid is N#CCCNC(=O)COc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is HGSODSOYMXKGJM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-11-4-1-3-10(5-6-13(19)20)14(11)21-9-12(18)17-8-2-7-16/h1,3-6H,2,8-9H2,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 292.27 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115956984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).