3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid

C20H20N2O6 — CID 163653020

IUPAC3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid
SMILES[H]/N=C(/Cc1cccc(C(=O)O)c1)NC(=O)COc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C20H20N2O6/c1-11-16(7-6-15(12(2)23)19(11)25)28-10-18(24)22-17(21)9-13-4-3-5-14(8-13)20(26)27/h3-8,25H,9-10H2,1-2H3,(H,26,27)(H2,21,22,24)
InChIKeyINVGSPRFHBPYNC-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.32
Rot. Bonds7

About 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid

3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid (PubChem CID 163653020) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid
PubChem CID163653020
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid
SMILES[H]/N=C(/Cc1cccc(C(=O)O)c1)NC(=O)COc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C20H20N2O6/c1-11-16(7-6-15(12(2)23)19(11)25)28-10-18(24)22-17(21)9-13-4-3-5-14(8-13)20(26)27/h3-8,25H,9-10H2,1-2H3,(H,26,27)(H2,21,22,24)
InChIKeyINVGSPRFHBPYNC-UHFFFAOYSA-N
XLogP2.32
TPSA136.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide
CID 143234189
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
CID 57438312
3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid
CID 174527579
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 16784050
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid (CID 163653020) is 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid is [H]/N=C(/Cc1cccc(C(=O)O)c1)NC(=O)COc1ccc(C(C)=O)c(O)c1C.
What is the InChIKey of 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid?
The InChIKey is INVGSPRFHBPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11-16(7-6-15(12(2)23)19(11)25)28-10-18(24)22-17(21)9-13-4-3-5-14(8-13)20(26)27/h3-8,25H,9-10H2,1-2H3,(H,26,27)(H2,21,22,24).
What are the key properties of 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid?
3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid is sourced from PubChem (CID 163653020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).