[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C21H20O4 — CID 8744212

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C21H20O4/c1-13-8-9-14(2)18(10-13)20(22)15(3)25-21(23)17-11-16-6-4-5-7-19(16)24-12-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyOPLKQJKBXONYEX-HNNXBMFYSA-N
MW336.39 g/mol
LogP3.89
Rot. Bonds4

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8744212) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8744212
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C21H20O4/c1-13-8-9-14(2)18(10-13)20(22)15(3)25-21(23)17-11-16-6-4-5-7-19(16)24-12-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyOPLKQJKBXONYEX-HNNXBMFYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744266
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 46610021
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746503
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746964
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2H-chromene-3-carboxylate
CID 7441797
[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8747358
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744007

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 8744212) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)C2=Cc3ccccc3OC2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is OPLKQJKBXONYEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20O4/c1-13-8-9-14(2)18(10-13)20(22)15(3)25-21(23)17-11-16-6-4-5-7-19(16)24-12-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).