N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide

C16H19NO4 — CID 5262640

IUPACN-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C16H19NO4/c1-5-20-11-7-6-10-8-12(14(18)17-16(2,3)4)15(19)21-13(10)9-11/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyOCQCDMUTFSXRRY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.72
Rot. Bonds3

About N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide

N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide (PubChem CID 5262640) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide
PubChem CID5262640
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC NameN-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C16H19NO4/c1-5-20-11-7-6-10-8-12(14(18)17-16(2,3)4)15(19)21-13(10)9-11/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyOCQCDMUTFSXRRY-UHFFFAOYSA-N
XLogP2.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide (CID 5262640) is N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide is CCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide?
The InChIKey is OCQCDMUTFSXRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-20-11-7-6-10-8-12(14(18)17-16(2,3)4)15(19)21-13(10)9-11/h6-9H,5H2,1-4H3,(H,17,18).
What are the key properties of N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide?
N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide has a molecular weight of 289.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5262640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).