(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

C23H21NO6 — CID 94741270

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc(=O)oc2c1
InChIInChI=1S/C23H21NO6/c1-12-13(2)29-22-17(12)5-4-6-19(22)23(27)28-11-15-9-21(26)30-20-10-16(24-14(3)25)7-8-18(15)20/h4-10,12-13H,11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyVQRRIYNZXXUYLO-STQMWFEESA-N
MW407.42 g/mol
LogP3.99
Rot. Bonds4

About (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 94741270) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID94741270
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc(=O)oc2c1
InChIInChI=1S/C23H21NO6/c1-12-13(2)29-22-17(12)5-4-6-19(22)23(27)28-11-15-9-21(26)30-20-10-16(24-14(3)25)7-8-18(15)20/h4-10,12-13H,11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyVQRRIYNZXXUYLO-STQMWFEESA-N
XLogP3.99
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.99
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

(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (CID 94741270) is (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is CC(=O)Nc1ccc2c(COC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is VQRRIYNZXXUYLO-STQMWFEESA-N. The full InChI is InChI=1S/C23H21NO6/c1-12-13(2)29-22-17(12)5-4-6-19(22)23(27)28-11-15-9-21(26)30-20-10-16(24-14(3)25)7-8-18(15)20/h4-10,12-13H,11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 94741270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).