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

C22H21NO7 — CID 41493733

IUPACdimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(C)cc3C(=O)O2)c1
InChIInChI=1S/C22H21NO7/c1-12-5-6-14-11-22(2,30-20(26)16(14)9-12)21(27)23-17-10-13(18(24)28-3)7-8-15(17)19(25)29-4/h5-10H,11H2,1-4H3,(H,23,27)/t22-/m0/s1
InChIKeyWPFLSXKNVBNAQF-QFIPXVFZSA-N
MW411.41 g/mol
LogP2.68
Rot. Bonds4

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

dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 41493733) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID41493733
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namedimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(C)cc3C(=O)O2)c1
InChIInChI=1S/C22H21NO7/c1-12-5-6-14-11-22(2,30-20(26)16(14)9-12)21(27)23-17-10-13(18(24)28-3)7-8-15(17)19(25)29-4/h5-10H,11H2,1-4H3,(H,23,27)/t22-/m0/s1
InChIKeyWPFLSXKNVBNAQF-QFIPXVFZSA-N
XLogP2.68
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 42107471
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
CID 42107495
(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42107462
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-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 41493733) is dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(C)cc3C(=O)O2)c1.
What is the InChIKey of dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is WPFLSXKNVBNAQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21NO7/c1-12-5-6-14-11-22(2,30-20(26)16(14)9-12)21(27)23-17-10-13(18(24)28-3)7-8-15(17)19(25)29-4/h5-10H,11H2,1-4H3,(H,23,27)/t22-/m0/s1.
What are the key properties of dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 41493733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).