[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C20H17NO5 — CID 2590896

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C20H17NO5/c1-12-7-8-13(2)15(9-12)21-19(23)11-25-20(24)18-10-16(22)14-5-3-4-6-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyOXNSTGHNAKYLSQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.21
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2590896) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2590896
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C20H17NO5/c1-12-7-8-13(2)15(9-12)21-19(23)11-25-20(24)18-10-16(22)14-5-3-4-6-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyOXNSTGHNAKYLSQ-UHFFFAOYSA-N
XLogP3.21
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2590896) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is OXNSTGHNAKYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-7-8-13(2)15(9-12)21-19(23)11-25-20(24)18-10-16(22)14-5-3-4-6-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).