(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate

C23H23NO6 — CID 46806207

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cccc(OCC(C)C)c3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO6/c1-14(2)12-28-19-6-4-5-16(9-19)23(27)29-13-17-10-22(26)30-21-11-18(24-15(3)25)7-8-20(17)21/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyYMOIPQYEFIPOPG-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.14
Rot. Bonds7

About (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate (PubChem CID 46806207) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
PubChem CID46806207
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cccc(OCC(C)C)c3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO6/c1-14(2)12-28-19-6-4-5-16(9-19)23(27)29-13-17-10-22(26)30-21-11-18(24-15(3)25)7-8-20(17)21/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyYMOIPQYEFIPOPG-UHFFFAOYSA-N
XLogP4.14
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.14
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-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306248
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate (CID 46806207) is (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate is CC(=O)Nc1ccc2c(COC(=O)c3cccc(OCC(C)C)c3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate?
The InChIKey is YMOIPQYEFIPOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)12-28-19-6-4-5-16(9-19)23(27)29-13-17-10-22(26)30-21-11-18(24-15(3)25)7-8-20(17)21/h4-11,14H,12-13H2,1-3H3,(H,24,25).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate has a molecular weight of 409.44 g/mol, XLogP of 4.14, 7 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 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 46806207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).