[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C24H20N2O5 — CID 2383636

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H20N2O5/c1-15(27)25-16-10-12-17(13-11-16)26-22(28)14-30-24(29)23-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)23/h2-13,23H,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyCMQQANHNACWQMV-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.06
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2383636) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2383636
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H20N2O5/c1-15(27)25-16-10-12-17(13-11-16)26-22(28)14-30-24(29)23-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)23/h2-13,23H,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyCMQQANHNACWQMV-UHFFFAOYSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2383636) is [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is CMQQANHNACWQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15(27)25-16-10-12-17(13-11-16)26-22(28)14-30-24(29)23-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)23/h2-13,23H,14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2383636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).