[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C26H19Cl2NO5 — CID 26385740

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cccc2c1=O
InChIInChI=1S/C26H19Cl2NO5/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(27)13-20(21)28/h3-13,15H,1-2H3,(H,29,31)/t15-/m0/s1
InChIKeyYAQTUUVNXZXTJB-HNNXBMFYSA-N
MW496.35 g/mol
LogP6.26
Rot. Bonds5

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 26385740) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID26385740
Molecular FormulaC26H19Cl2NO5
Molecular Weight496.35 g/mol
Exact Mass495.06
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cccc2c1=O
InChIInChI=1S/C26H19Cl2NO5/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(27)13-20(21)28/h3-13,15H,1-2H3,(H,29,31)/t15-/m0/s1
InChIKeyYAQTUUVNXZXTJB-HNNXBMFYSA-N
XLogP6.26
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505450
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505446
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078762
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078717
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 42981687
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505451
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 24527058
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505519
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 26385740) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cccc2c1=O.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is YAQTUUVNXZXTJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H19Cl2NO5/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(27)13-20(21)28/h3-13,15H,1-2H3,(H,29,31)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 496.35 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 26385740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).