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

C21H19NO6 — CID 1177917

IUPACmethyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C21H19NO6/c1-12-10-19(23)28-18-11-14(8-9-15(12)18)27-13(2)20(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyFDIUFGCROYHHGX-CYBMUJFWSA-N
MW381.38 g/mol
LogP3.29
Rot. Bonds5

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

methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate (PubChem CID 1177917) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
PubChem CID1177917
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C21H19NO6/c1-12-10-19(23)28-18-11-14(8-9-15(12)18)27-13(2)20(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyFDIUFGCROYHHGX-CYBMUJFWSA-N
XLogP3.29
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.29
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

2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 19191726
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
(2R)-N-(2,5-dichlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7967861
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 75413910
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1178021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate (CID 1177917) is methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
The InChIKey is FDIUFGCROYHHGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-10-19(23)28-18-11-14(8-9-15(12)18)27-13(2)20(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate?
methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate has a molecular weight of 381.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate is sourced from PubChem (CID 1177917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).