methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate

C19H14O6 — CID 13466306

IUPACmethyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate
SMILESCOC(=O)c1c(OC(C)=O)ccc2cc(-c3ccccc3)oc(=O)c12
InChIInChI=1S/C19H14O6/c1-11(20)24-14-9-8-13-10-15(12-6-4-3-5-7-12)25-19(22)16(13)17(14)18(21)23-2/h3-10H,1-2H3
InChIKeyILDPBRRHYMEDES-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.17
Rot. Bonds3

About methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate

methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate (PubChem CID 13466306) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate
PubChem CID13466306
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Namemethyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate
SMILESCOC(=O)c1c(OC(C)=O)ccc2cc(-c3ccccc3)oc(=O)c12
InChIInChI=1S/C19H14O6/c1-11(20)24-14-9-8-13-10-15(12-6-4-3-5-7-12)25-19(22)16(13)17(14)18(21)23-2/h3-10H,1-2H3
InChIKeyILDPBRRHYMEDES-UHFFFAOYSA-N
XLogP3.17
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
CID 14000272
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
3-phenylazuleno[1,2-c]pyran-1-one
CID 165369387
methyl 5-phenylfuran-3-carboxylate
CID 10130413
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
[2-amino-4-(1-benzofuran-2-yl)phenyl] acetate
CID 89335862
[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
CID 10502628
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate?
The IUPAC name of methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate (CID 13466306) is methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate.
What is the SMILES notation for methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate?
The canonical SMILES for methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate is COC(=O)c1c(OC(C)=O)ccc2cc(-c3ccccc3)oc(=O)c12.
What is the InChIKey of methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate?
The InChIKey is ILDPBRRHYMEDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-11(20)24-14-9-8-13-10-15(12-6-4-3-5-7-12)25-19(22)16(13)17(14)18(21)23-2/h3-10H,1-2H3.
What are the key properties of methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate?
methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate is sourced from PubChem (CID 13466306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).