ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C17H20BrNO5 — CID 71474870

IUPACethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2ccc(Br)cc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H20BrNO5/c1-5-23-15(21)13-12(14(20)19-17(2,3)4)10-8-9(18)6-7-11(10)24-16(13)22/h6-8,12-13H,5H2,1-4H3,(H,19,20)
InChIKeyVWLHRMLCENTLRK-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.55
Rot. Bonds3

About ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate

ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 71474870) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID71474870
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Nameethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2ccc(Br)cc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H20BrNO5/c1-5-23-15(21)13-12(14(20)19-17(2,3)4)10-8-9(18)6-7-11(10)24-16(13)22/h6-8,12-13H,5H2,1-4H3,(H,19,20)
InChIKeyVWLHRMLCENTLRK-UHFFFAOYSA-N
XLogP2.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 71474870) is ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate is CCOC(=O)C1C(=O)Oc2ccc(Br)cc2C1C(=O)NC(C)(C)C.
What is the InChIKey of ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is VWLHRMLCENTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-5-23-15(21)13-12(14(20)19-17(2,3)4)10-8-9(18)6-7-11(10)24-16(13)22/h6-8,12-13H,5H2,1-4H3,(H,19,20).
What are the key properties of ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 71474870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).