propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate

C16H18O5 — CID 906171

IUPACpropan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
SMILESCc1cc(=O)oc2ccc(O[C@@H](C)C(=O)OC(C)C)cc12
InChIInChI=1S/C16H18O5/c1-9(2)19-16(18)11(4)20-12-5-6-14-13(8-12)10(3)7-15(17)21-14/h5-9,11H,1-4H3/t11-/m0/s1
InChIKeyUZPWGGNNAOBCJX-NSHDSACASA-N
MW290.32 g/mol
LogP2.82
Rot. Bonds4

About propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate

propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate (PubChem CID 906171) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
PubChem CID906171
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namepropan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
SMILESCc1cc(=O)oc2ccc(O[C@@H](C)C(=O)OC(C)C)cc12
InChIInChI=1S/C16H18O5/c1-9(2)19-16(18)11(4)20-12-5-6-14-13(8-12)10(3)7-15(17)21-14/h5-9,11H,1-4H3/t11-/m0/s1
InChIKeyUZPWGGNNAOBCJX-NSHDSACASA-N
XLogP2.82
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1178021
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
CID 2160960
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate?
The IUPAC name of propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate (CID 906171) is propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate?
The canonical SMILES for propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate is Cc1cc(=O)oc2ccc(O[C@@H](C)C(=O)OC(C)C)cc12.
What is the InChIKey of propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate?
The InChIKey is UZPWGGNNAOBCJX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O5/c1-9(2)19-16(18)11(4)20-12-5-6-14-13(8-12)10(3)7-15(17)21-14/h5-9,11H,1-4H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate?
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate has a molecular weight of 290.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate is sourced from PubChem (CID 906171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).