3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid

C19H21NO6 — CID 119214279

IUPAC3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COc2cc(C)ccc2C)c1OC
InChIInChI=1S/C19H21NO6/c1-11-5-6-12(2)15(7-11)26-10-17(21)20-14-8-13(19(22)23)9-16(24-3)18(14)25-4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyQHAVPRPAKJSOTO-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.04
Rot. Bonds7

About 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid

3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 119214279) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID119214279
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COc2cc(C)ccc2C)c1OC
InChIInChI=1S/C19H21NO6/c1-11-5-6-12(2)15(7-11)26-10-17(21)20-14-8-13(19(22)23)9-16(24-3)18(14)25-4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyQHAVPRPAKJSOTO-UHFFFAOYSA-N
XLogP3.04
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 807483
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 1342326
3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28675994
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
2-(2,5-dimethylphenoxy)-N-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]acetamide
CID 1012654
2-(2,5-dimethylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 5015848
2-(2,5-dimethylphenoxy)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 55353088
3,4-dimethoxy-5-[[2-(2-phenoxyethoxy)acetyl]amino]benzoic acid
CID 119214155
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 87001573

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid (CID 119214279) is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)COc2cc(C)ccc2C)c1OC.
What is the InChIKey of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is QHAVPRPAKJSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11-5-6-12(2)15(7-11)26-10-17(21)20-14-8-13(19(22)23)9-16(24-3)18(14)25-4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).