methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

C19H25NO7 — CID 58689276

IUPACmethyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCN(C)C(=O)OC(C)(C)C)cc2OC1=O
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(23)20(4)8-9-25-13-7-6-12-10-14(16(21)24-5)17(22)26-15(12)11-13/h6-7,11,14H,8-10H2,1-5H3
InChIKeyAFJMFFUFHJHOHA-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.18
Rot. Bonds5

About methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 58689276) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID58689276
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namemethyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(OCCN(C)C(=O)OC(C)(C)C)cc2OC1=O
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(23)20(4)8-9-25-13-7-6-12-10-14(16(21)24-5)17(22)26-15(12)11-13/h6-7,11,14H,8-10H2,1-5H3
InChIKeyAFJMFFUFHJHOHA-UHFFFAOYSA-N
XLogP2.18
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 58689276) is methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is COC(=O)C1Cc2ccc(OCCN(C)C(=O)OC(C)(C)C)cc2OC1=O.
What is the InChIKey of methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is AFJMFFUFHJHOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2,3)27-18(23)20(4)8-9-25-13-7-6-12-10-14(16(21)24-5)17(22)26-15(12)11-13/h6-7,11,14H,8-10H2,1-5H3.
What are the key properties of methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 58689276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).