5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid

C18H17NO6 — CID 17359281

IUPAC5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)cc(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C18H17NO6/c1-10-3-11(2)5-15(4-10)25-9-16(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXKOPUUZVBOZIRP-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.72
Rot. Bonds6

About 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 17359281) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID17359281
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)cc(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C18H17NO6/c1-10-3-11(2)5-15(4-10)25-9-16(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXKOPUUZVBOZIRP-UHFFFAOYSA-N
XLogP2.72
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,5-dichloroanilino)-2-oxoethoxy]benzene-1,3-dicarboxylic acid
CID 99989520
N-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235341
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylbenzoic acid
CID 41177576
2-(3,5-dimethylphenoxy)-N-(4-iodophenyl)acetamide
CID 2554425
N-[3-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1316241
2-(3-hydroxy-5-methylphenoxy)-N-phenylacetamide
CID 107679862
methyl 2-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 2975656
methyl 2-[[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 9049177
N-(3,5-dimethylphenyl)-2-[4-(hydrazinecarbonyl)phenoxy]acetamide
CID 54793228
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19174454
5-[[2-(2-methoxyphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 880340
2-(3,5-dimethylphenoxy)-N-(3-iodo-4-methylphenyl)acetamide
CID 18287456

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid (CID 17359281) is 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid is Cc1cc(C)cc(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XKOPUUZVBOZIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-3-11(2)5-15(4-10)25-9-16(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 17359281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).