methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate

C19H17NO5 — CID 41048388

IUPACmethyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C19H17NO5/c1-19(11-13-6-3-4-9-15(13)17(22)25-19)18(23)20-14-8-5-7-12(10-14)16(21)24-2/h3-10H,11H2,1-2H3,(H,20,23)/t19-/m1/s1
InChIKeyIWFCCOCXXJRWOA-LJQANCHMSA-N
MW339.35 g/mol
LogP2.58
Rot. Bonds3

About methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate

methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate (PubChem CID 41048388) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
PubChem CID41048388
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C19H17NO5/c1-19(11-13-6-3-4-9-15(13)17(22)25-19)18(23)20-14-8-5-7-12(10-14)16(21)24-2/h3-10H,11H2,1-2H3,(H,20,23)/t19-/m1/s1
InChIKeyIWFCCOCXXJRWOA-LJQANCHMSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8572196
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(3-methoxyphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4902255
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate (CID 41048388) is methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The InChIKey is IWFCCOCXXJRWOA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17NO5/c1-19(11-13-6-3-4-9-15(13)17(22)25-19)18(23)20-14-8-5-7-12(10-14)16(21)24-2/h3-10H,11H2,1-2H3,(H,20,23)/t19-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 41048388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).