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

C15H17NO4 — CID 5262045

IUPACN-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C15H17NO4/c1-15(2,3)16-13(17)11-7-9-5-6-10(19-4)8-12(9)20-14(11)18/h5-8H,1-4H3,(H,16,17)
InChIKeyWVPXEXKSUFNAFL-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.33
Rot. Bonds2

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

N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 5262045) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID5262045
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC NameN-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C15H17NO4/c1-15(2,3)16-13(17)11-7-9-5-6-10(19-4)8-12(9)20-14(11)18/h5-8H,1-4H3,(H,16,17)
InChIKeyWVPXEXKSUFNAFL-UHFFFAOYSA-N
XLogP2.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.33
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-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide (CID 5262045) is N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide is COc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is WVPXEXKSUFNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)16-13(17)11-7-9-5-6-10(19-4)8-12(9)20-14(11)18/h5-8H,1-4H3,(H,16,17).
What are the key properties of N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide?
N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 275.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5262045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).