4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate

C17H16NO5- — CID 54716594

IUPAC4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate
SMILESCc1ccc(OCC(=O)Nc2cc([O-])ccc2C(=O)O)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-15-8-12(19)4-6-14(15)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyLFHCINRDLICIQQ-UHFFFAOYSA-M
MW314.32 g/mol
LogP2.09
Rot. Bonds5

About 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate

4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate (PubChem CID 54716594) has the molecular formula C17H16NO5- and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate.

Molecular Properties

Compound Name4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate
PubChem CID54716594
Molecular FormulaC17H16NO5-
Molecular Weight314.32 g/mol
Exact Mass314.10
IUPAC Name4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate
SMILESCc1ccc(OCC(=O)Nc2cc([O-])ccc2C(=O)O)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-15-8-12(19)4-6-14(15)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyLFHCINRDLICIQQ-UHFFFAOYSA-M
XLogP2.09
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
4-chloro-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 7372746
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
N-(4-chloro-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 1122557
N-(3-acetamido-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 134019332
2-(3,4-dimethylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 21368284
N-(5-chloro-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2554397
2-(3,4-dimethylphenoxy)-N-(2-methyl-5-nitrosophenyl)acetamide
CID 163767124
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
2-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 7316235
2-(3,4-dimethylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093514
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188267

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate?
The IUPAC name of 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate (CID 54716594) is 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate.
What is the SMILES notation for 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate?
The canonical SMILES for 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate is Cc1ccc(OCC(=O)Nc2cc([O-])ccc2C(=O)O)cc1C.
What is the InChIKey of 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate?
The InChIKey is LFHCINRDLICIQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-15-8-12(19)4-6-14(15)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1.
What are the key properties of 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate?
4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate has a molecular weight of 314.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate is sourced from PubChem (CID 54716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).