methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate

C20H19NO5 — CID 41493726

IUPACmethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@]1(C)Cc2ccc(C)cc2C(=O)O1
InChIInChI=1S/C20H19NO5/c1-12-8-9-13-11-20(2,26-18(23)15(13)10-12)19(24)21-16-7-5-4-6-14(16)17(22)25-3/h4-10H,11H2,1-3H3,(H,21,24)/t20-/m0/s1
InChIKeyGZPKSVBLESQJDM-FQEVSTJZSA-N
MW353.37 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate (PubChem CID 41493726) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
PubChem CID41493726
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@]1(C)Cc2ccc(C)cc2C(=O)O1
InChIInChI=1S/C20H19NO5/c1-12-8-9-13-11-20(2,26-18(23)15(13)10-12)19(24)21-16-7-5-4-6-14(16)17(22)25-3/h4-10H,11H2,1-3H3,(H,21,24)/t20-/m0/s1
InChIKeyGZPKSVBLESQJDM-FQEVSTJZSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41493733
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 42107471
(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42107462
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
CID 42107495
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902837
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 99790592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate (CID 41493726) is methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@]1(C)Cc2ccc(C)cc2C(=O)O1.
What is the InChIKey of methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
The InChIKey is GZPKSVBLESQJDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-8-9-13-11-20(2,26-18(23)15(13)10-12)19(24)21-16-7-5-4-6-14(16)17(22)25-3/h4-10H,11H2,1-3H3,(H,21,24)/t20-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate?
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate has a molecular weight of 353.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 41493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).