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

C26H21NO5 — CID 41078717

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)cccc2c1=O
InChIInChI=1S/C26H21NO5/c1-16-22(28)20-14-9-15-21(24(20)32-23(16)18-10-5-3-6-11-18)26(30)31-17(2)25(29)27-19-12-7-4-8-13-19/h3-15,17H,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyUVWUYGHYEGWYIR-KRWDZBQOSA-N
MW427.46 g/mol
LogP4.95
Rot. Bonds5

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

[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 41078717) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID41078717
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)cccc2c1=O
InChIInChI=1S/C26H21NO5/c1-16-22(28)20-14-9-15-21(24(20)32-23(16)18-10-5-3-6-11-18)26(30)31-17(2)25(29)27-19-12-7-4-8-13-19/h3-15,17H,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyUVWUYGHYEGWYIR-KRWDZBQOSA-N
XLogP4.95
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 42981687
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 26385740
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078762
[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
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505451
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 24527058
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 154835472
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505519
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 41078717) is [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)cccc2c1=O.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is UVWUYGHYEGWYIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-22(28)20-14-9-15-21(24(20)32-23(16)18-10-5-3-6-11-18)26(30)31-17(2)25(29)27-19-12-7-4-8-13-19/h3-15,17H,1-2H3,(H,27,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 41078717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).