[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C19H15NO5 — CID 2421840

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)20-17(21)11-24-18(22)15-10-13-6-2-3-8-16(13)25-19(15)23/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNGHDGEIHCKGKPV-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.90
Rot. Bonds4

About [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2421840) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2421840
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)20-17(21)11-24-18(22)15-10-13-6-2-3-8-16(13)25-19(15)23/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNGHDGEIHCKGKPV-UHFFFAOYSA-N
XLogP2.90
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2421840) is [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is Cc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is NGHDGEIHCKGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)20-17(21)11-24-18(22)15-10-13-6-2-3-8-16(13)25-19(15)23/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2421840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).