3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid

C18H19NO5 — CID 28675994

IUPAC3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H19NO5/c1-11-4-6-15(12(2)8-11)24-10-17(20)19-14-9-13(18(21)22)5-7-16(14)23-3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMLCGLXKIXKUDRD-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.03
Rot. Bonds6

About 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid

3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid (PubChem CID 28675994) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
PubChem CID28675994
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H19NO5/c1-11-4-6-15(12(2)8-11)24-10-17(20)19-14-9-13(18(21)22)5-7-16(14)23-3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMLCGLXKIXKUDRD-UHFFFAOYSA-N
XLogP3.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28676331
2-(4-bromo-2-methylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1363313
2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 807483
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-3,4-dimethoxybenzamide
CID 108935771
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
2-(3,5-dimethoxyphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 7707192
N-(2-methoxy-5-methylphenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 51283496
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 4026014
4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397323
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid (CID 28675994) is 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C)cc1C.
What is the InChIKey of 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid?
The InChIKey is MLCGLXKIXKUDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-4-6-15(12(2)8-11)24-10-17(20)19-14-9-13(18(21)22)5-7-16(14)23-3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid?
3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 28675994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).