propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate

C23H23NO6 — CID 1178021

IUPACpropan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc12
InChIInChI=1S/C23H23NO6/c1-13(2)28-23(27)16-5-7-17(8-6-16)24-22(26)15(4)29-18-9-10-19-14(3)11-21(25)30-20(19)12-18/h5-13,15H,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyFQMGFJARDTYYNC-HNNXBMFYSA-N
MW409.44 g/mol
LogP4.07
Rot. Bonds6

About propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate

propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate (PubChem CID 1178021) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
PubChem CID1178021
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namepropan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc12
InChIInChI=1S/C23H23NO6/c1-13(2)28-23(27)16-5-7-17(8-6-16)24-22(26)15(4)29-18-9-10-19-14(3)11-21(25)30-20(19)12-18/h5-13,15H,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyFQMGFJARDTYYNC-HNNXBMFYSA-N
XLogP4.07
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
4-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzamide
CID 7967896
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
(2S)-2-(4-methyl-2-oxochromen-7-yl)oxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1178043
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 19191726
methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1177917

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate (CID 1178021) is propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc12.
What is the InChIKey of propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The InChIKey is FQMGFJARDTYYNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13(2)28-23(27)16-5-7-17(8-6-16)24-22(26)15(4)29-18-9-10-19-14(3)11-21(25)30-20(19)12-18/h5-13,15H,1-4H3,(H,24,26)/t15-/m0/s1.
What are the key properties of propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate is sourced from PubChem (CID 1178021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).