methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate

C22H20O7 — CID 101107810

IUPACmethyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C22H20O7/c1-22(2,3)29-21(25)27-14-10-11-15-16(12-14)28-20(24)18(19(23)26-4)17(15)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyKZYKQCQZCOGURQ-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.56
Rot. Bonds3

About methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate

methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate (PubChem CID 101107810) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate
PubChem CID101107810
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C22H20O7/c1-22(2,3)29-21(25)27-14-10-11-15-16(12-14)28-20(24)18(19(23)26-4)17(15)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyKZYKQCQZCOGURQ-UHFFFAOYSA-N
XLogP4.56
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate?
The IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate (CID 101107810) is methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate.
What is the SMILES notation for methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate?
The canonical SMILES for methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2oc1=O.
What is the InChIKey of methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate?
The InChIKey is KZYKQCQZCOGURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-22(2,3)29-21(25)27-14-10-11-15-16(12-14)28-20(24)18(19(23)26-4)17(15)13-8-6-5-7-9-13/h5-12H,1-4H3.
What are the key properties of methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate?
methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate is sourced from PubChem (CID 101107810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).