[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C19H14BrNO5 — CID 2369164

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIInChI=1S/C19H14BrNO5/c1-11-6-7-14(13(20)8-11)21-18(23)10-25-19(24)17-9-15(22)12-4-2-3-5-16(12)26-17/h2-9H,10H2,1H3,(H,21,23)
InChIKeySLQFXTLRDGKSLJ-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.66
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2369164) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2369164
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIInChI=1S/C19H14BrNO5/c1-11-6-7-14(13(20)8-11)21-18(23)10-25-19(24)17-9-15(22)12-4-2-3-5-16(12)26-17/h2-9H,10H2,1H3,(H,21,23)
InChIKeySLQFXTLRDGKSLJ-UHFFFAOYSA-N
XLogP3.66
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2369164) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is SLQFXTLRDGKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO5/c1-11-6-7-14(13(20)8-11)21-18(23)10-25-19(24)17-9-15(22)12-4-2-3-5-16(12)26-17/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 416.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2369164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).