3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid

C14H16FNO4 — CID 76907110

IUPAC3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCO)C(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H16FNO4/c1-2-16(7-8-17)14(20)11-9-10(3-5-12(11)15)4-6-13(18)19/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyQQMLAEGMZGITNN-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.38
Rot. Bonds6

About 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid

3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid (PubChem CID 76907110) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
PubChem CID76907110
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCO)C(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H16FNO4/c1-2-16(7-8-17)14(20)11-9-10(3-5-12(11)15)4-6-13(18)19/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyQQMLAEGMZGITNN-UHFFFAOYSA-N
XLogP1.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.38
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

3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76996643
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)benzamide
CID 54880306
N-ethyl-2,4-difluoro-N-(2-hydroxyethyl)benzamide
CID 60653825
5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61145588
4-bromo-N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 60740683
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
N-ethyl-5-fluoro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 60706405
5-acetamido-2-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 110903029
N-ethyl-2-fluoro-N-(3-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 115771373
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
CID 106673593

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid (CID 76907110) is 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid is CCN(CCO)C(=O)c1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is QQMLAEGMZGITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-2-16(7-8-17)14(20)11-9-10(3-5-12(11)15)4-6-13(18)19/h3-6,9,17H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid?
3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76907110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).