[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C26H19Cl2NO5 — CID 16505450

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3cc(Cl)ccc3Cl)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)29-21-13-17(27)11-12-20(21)28/h3-13,15H,1-2H3,(H,29,31)
InChIKeySRRNYYBNQDVCRK-UHFFFAOYSA-N
MW496.35 g/mol
LogP6.26
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505450) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID16505450
Molecular FormulaC26H19Cl2NO5
Molecular Weight496.35 g/mol
Exact Mass495.06
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3cc(Cl)ccc3Cl)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)29-21-13-17(27)11-12-20(21)28/h3-13,15H,1-2H3,(H,29,31)
InChIKeySRRNYYBNQDVCRK-UHFFFAOYSA-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

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 26385740
[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-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 24527058
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505450) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3cc(Cl)ccc3Cl)cccc2c1=O.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is SRRNYYBNQDVCRK-UHFFFAOYSA-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)29-21-13-17(27)11-12-20(21)28/h3-13,15H,1-2H3,(H,29,31).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[1-(2,5-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 [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).