4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid

C20H23NO6 — CID 119247051

IUPAC4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1OC
InChIInChI=1S/C20H23NO6/c1-25-17-6-3-5-16(19(17)26-2)20(24)21-13-14-8-10-15(11-9-14)27-12-4-7-18(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZQOYSXCOKAERLV-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.88
Rot. Bonds10

About 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247051) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247051
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1OC
InChIInChI=1S/C20H23NO6/c1-25-17-6-3-5-16(19(17)26-2)20(24)21-13-14-8-10-15(11-9-14)27-12-4-7-18(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZQOYSXCOKAERLV-UHFFFAOYSA-N
XLogP2.88
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
N-[2-(4-ethylphenoxy)ethyl]-2,3-dimethoxybenzamide
CID 100531701
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
2-[4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]phenoxy]acetic acid
CID 119255472
methyl N-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenyl]carbamate
CID 47057996
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
2-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46586786
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid (CID 119247051) is 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid is COc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1OC.
What is the InChIKey of 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is ZQOYSXCOKAERLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-25-17-6-3-5-16(19(17)26-2)20(24)21-13-14-8-10-15(11-9-14)27-12-4-7-18(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 373.41 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).