(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid

C14H16FNO4 — CID 120694126

IUPAC(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)c(F)c1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-3-4-5-11(14(18)19)16-13(17)9-6-7-12(20-2)10(15)8-9/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyXGXOZUKVMZNEHQ-ONEGZZNKSA-N
MW281.28 g/mol
LogP1.98
Rot. Bonds6

About (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120694126) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
PubChem CID120694126
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)c(F)c1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-3-4-5-11(14(18)19)16-13(17)9-6-7-12(20-2)10(15)8-9/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyXGXOZUKVMZNEHQ-ONEGZZNKSA-N
XLogP1.98
TPSA75.63 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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
CID 120693885
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690
(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
CID 120693130
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid (CID 120694126) is (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(OC)c(F)c1)C(=O)O.
What is the InChIKey of (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid?
The InChIKey is XGXOZUKVMZNEHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-3-4-5-11(14(18)19)16-13(17)9-6-7-12(20-2)10(15)8-9/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid?
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).