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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Related Compounds

Ethyl 7-methoxy-2-oxo-2H-1-benzopyran-3-carboxylate
CID 914298
3-Carboxamido coumarin, 50
CID 42618016
Methyl 7-hexoxy-2-oxochromene-3-carboxylate
CID 76336202
N-benzyl-7-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 3164596
N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 76320834
N-(1-benzylpiperidin-4-yl)-7-methoxy-2-oxochromene-3-carboxamide
CID 76331721
3-(acetylamino)-2-oxo-2H-chromen-7-yl acetate
CID 763581
N-cyclohexyl-7-methoxy-2-oxo-8-pentoxychromene-3-carboxamide
CID 72715447
N-cyclohexyl-7-methoxy-2-oxo-8-propoxychromene-3-carboxamide
CID 72715448
methyl 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromene-3-carboxylate
CID 76318048
8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide
CID 118732562
ethyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 124104537

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).