[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C26H19ClFNO5 — CID 16505446

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cccc2c1=O
InChIInChI=1S/C26H19ClFNO5/c1-14-22(30)18-9-6-10-19(24(18)34-23(14)16-7-4-3-5-8-16)26(32)33-15(2)25(31)29-21-12-11-17(28)13-20(21)27/h3-13,15H,1-2H3,(H,29,31)
InChIKeyJWIXWXSNVDASOA-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.74
Rot. Bonds5

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505446) has the molecular formula C26H19ClFNO5 and a molecular weight of 479.89 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505446
Molecular FormulaC26H19ClFNO5
Molecular Weight479.89 g/mol
Exact Mass479.09
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cccc2c1=O
InChIInChI=1S/C26H19ClFNO5/c1-14-22(30)18-9-6-10-19(24(18)34-23(14)16-7-4-3-5-8-16)26(32)33-15(2)25(31)29-21-12-11-17(28)13-20(21)27/h3-13,15H,1-2H3,(H,29,31)
InChIKeyJWIXWXSNVDASOA-UHFFFAOYSA-N
XLogP5.74
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 26385740
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505450
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078717
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078762
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 42981687
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785519
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726785
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505451

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505446) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3ccc(F)cc3Cl)cccc2c1=O.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is JWIXWXSNVDASOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO5/c1-14-22(30)18-9-6-10-19(24(18)34-23(14)16-7-4-3-5-8-16)26(32)33-15(2)25(31)29-21-12-11-17(28)13-20(21)27/h3-13,15H,1-2H3,(H,29,31).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 479.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).