methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate

C19H14BrNO5 — CID 22305679

IUPACmethyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(Br)cc1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14BrNO5/c1-25-17(22)10-21-15-7-6-12(20)9-13(15)18(23)14-8-11-4-2-3-5-16(11)26-19(14)24/h2-9,21H,10H2,1H3
InChIKeyQULOCOTWPKKQPE-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.37
Rot. Bonds5

About methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate

methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate (PubChem CID 22305679) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate
PubChem CID22305679
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Namemethyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(Br)cc1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14BrNO5/c1-25-17(22)10-21-15-7-6-12(20)9-13(15)18(23)14-8-11-4-2-3-5-16(11)26-19(14)24/h2-9,21H,10H2,1H3
InChIKeyQULOCOTWPKKQPE-UHFFFAOYSA-N
XLogP3.37
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate (CID 22305679) is methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate is COC(=O)CNc1ccc(Br)cc1C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate?
The InChIKey is QULOCOTWPKKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO5/c1-25-17(22)10-21-15-7-6-12(20)9-13(15)18(23)14-8-11-4-2-3-5-16(11)26-19(14)24/h2-9,21H,10H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate?
methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate has a molecular weight of 416.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate is sourced from PubChem (CID 22305679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).