(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

C15H18FNO4 — CID 81043892

IUPAC(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-3-21-9-8-17(2)15(20)12-5-4-11(13(16)10-12)6-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-6+
InChIKeySRGSHEQSBGGNSB-VOTSOKGWSA-N
MW295.31 g/mol
LogP2.03
Rot. Bonds7

About (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 81043892) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID81043892
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-3-21-9-8-17(2)15(20)12-5-4-11(13(16)10-12)6-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-6+
InChIKeySRGSHEQSBGGNSB-VOTSOKGWSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81036224
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
3-amino-N-(2-ethoxyethyl)-N,4-dimethylbenzamide
CID 81052864

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (CID 81043892) is (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is CCOCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is SRGSHEQSBGGNSB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-3-21-9-8-17(2)15(20)12-5-4-11(13(16)10-12)6-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81043892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).