N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide

C17H19NO3 — CID 1257466

IUPACN-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIInChI=1S/C17H19NO3/c1-5-7-11-8-6-9-12-10-13(16(20)21-14(11)12)15(19)18-17(2,3)4/h5-6,8-10H,1,7H2,2-4H3,(H,18,19)
InChIKeyBJCOQPDQHMYFER-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.05
Rot. Bonds3

About N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 1257466) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID1257466
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIInChI=1S/C17H19NO3/c1-5-7-11-8-6-9-12-10-13(16(20)21-14(11)12)15(19)18-17(2,3)4/h5-6,8-10H,1,7H2,2-4H3,(H,18,19)
InChIKeyBJCOQPDQHMYFER-UHFFFAOYSA-N
XLogP3.05
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 1257466) is N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide is C=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12.
What is the InChIKey of N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is BJCOQPDQHMYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-5-7-11-8-6-9-12-10-13(16(20)21-14(11)12)15(19)18-17(2,3)4/h5-6,8-10H,1,7H2,2-4H3,(H,18,19).
What are the key properties of N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 1257466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).