4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid

C20H22FNO5 — CID 119247043

IUPAC4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCCOc1c(F)cccc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H22FNO5/c1-2-26-19-16(5-3-6-17(19)21)20(25)22-13-14-8-10-15(11-9-14)27-12-4-7-18(23)24/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyQKBZWMAQUDZNJI-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.40
Rot. Bonds10

About 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247043) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247043
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCCOc1c(F)cccc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H22FNO5/c1-2-26-19-16(5-3-6-17(19)21)20(25)22-13-14-8-10-15(11-9-14)27-12-4-7-18(23)24/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyQKBZWMAQUDZNJI-UHFFFAOYSA-N
XLogP3.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
CID 119170570
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
N-[(3-acetamidophenyl)methyl]-2-ethoxy-3-fluorobenzamide
CID 71995172
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-fluorobenzamide
CID 15137011

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid (CID 119247043) is 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid is CCOc1c(F)cccc1C(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is QKBZWMAQUDZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-2-26-19-16(5-3-6-17(19)21)20(25)22-13-14-8-10-15(11-9-14)27-12-4-7-18(23)24/h3,5-6,8-11H,2,4,7,12-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 375.40 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).