4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid

C14H16FNO4 — CID 120695948

IUPAC4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
SMILESC=CCCOCCNC(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c1-2-3-7-20-8-6-16-13(17)11-5-4-10(14(18)19)9-12(11)15/h2,4-5,9H,1,3,6-8H2,(H,16,17)(H,18,19)
InChIKeyKDDCLUANDBRQQL-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.85
Rot. Bonds8

About 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid

4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid (PubChem CID 120695948) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
PubChem CID120695948
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
SMILESC=CCCOCCNC(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c1-2-3-7-20-8-6-16-13(17)11-5-4-10(14(18)19)9-12(11)15/h2,4-5,9H,1,3,6-8H2,(H,16,17)(H,18,19)
InChIKeyKDDCLUANDBRQQL-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
6-(2-but-3-enoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 106406232
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
N-(2-but-3-enoxyethyl)-6-fluoropyridine-3-carboxamide
CID 103855656
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
N-but-3-enyl-2-fluoro-4-hydroxybenzamide
CID 107676829
4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
2-amino-N-(2-but-3-enoxyethyl)-5-hydroxybenzamide
CID 114182874

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid (CID 120695948) is 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid is C=CCCOCCNC(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid?
The InChIKey is KDDCLUANDBRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-2-3-7-20-8-6-16-13(17)11-5-4-10(14(18)19)9-12(11)15/h2,4-5,9H,1,3,6-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid?
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid is sourced from PubChem (CID 120695948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).