[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C19H13Br2NO5 — CID 2379895

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIInChI=1S/C19H13Br2NO5/c1-10-6-12(20)18(13(21)7-10)22-17(24)9-26-19(25)16-8-14(23)11-4-2-3-5-15(11)27-16/h2-8H,9H2,1H3,(H,22,24)
InChIKeyOZKNMEKMWYDCEI-UHFFFAOYSA-N
MW495.12 g/mol
LogP4.42
Rot. Bonds4

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2379895) has the molecular formula C19H13Br2NO5 and a molecular weight of 495.12 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2379895
Molecular FormulaC19H13Br2NO5
Molecular Weight495.12 g/mol
Exact Mass492.92
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIInChI=1S/C19H13Br2NO5/c1-10-6-12(20)18(13(21)7-10)22-17(24)9-26-19(25)16-8-14(23)11-4-2-3-5-15(11)27-16/h2-8H,9H2,1H3,(H,22,24)
InChIKeyOZKNMEKMWYDCEI-UHFFFAOYSA-N
XLogP4.42
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.12
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxochromene-2-carboxylate
CID 2590919
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-oxochromene-2-carboxylate
CID 7968561
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 2645963
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3913150
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590779
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3906298

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2379895) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is Cc1cc(Br)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is OZKNMEKMWYDCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO5/c1-10-6-12(20)18(13(21)7-10)22-17(24)9-26-19(25)16-8-14(23)11-4-2-3-5-15(11)27-16/h2-8H,9H2,1H3,(H,22,24).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 495.12 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2379895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).