6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H22N2O7 — CID 78173372

IUPAC6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(NC3OC(C(=O)O)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)
InChIKeyFOSFMZROUHWIBO-UHFFFAOYSA-N
MW402.40 g/mol
LogP0.62
Rot. Bonds5

About 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 78173372) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID78173372
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(NC3OC(C(=O)O)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)
InChIKeyFOSFMZROUHWIBO-UHFFFAOYSA-N
XLogP0.62
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 78173372) is 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(NC3OC(C(=O)O)C(O)C(O)C3O)cc2)cc1.
What is the InChIKey of 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FOSFMZROUHWIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28).
What are the key properties of 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 78173372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).