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

C17H12O4 — CID 13466316

IUPACmethyl 1-oxo-3-phenylisochromene-8-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H12O4/c1-20-16(18)13-9-5-8-12-10-14(21-17(19)15(12)13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyMRDMVLSRGAHFPE-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.25
Rot. Bonds2

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

methyl 1-oxo-3-phenylisochromene-8-carboxylate (PubChem CID 13466316) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 1-oxo-3-phenylisochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-3-phenylisochromene-8-carboxylate
PubChem CID13466316
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namemethyl 1-oxo-3-phenylisochromene-8-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H12O4/c1-20-16(18)13-9-5-8-12-10-14(21-17(19)15(12)13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyMRDMVLSRGAHFPE-UHFFFAOYSA-N
XLogP3.25
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-acetyloxy-1-oxo-3-phenylisochromene-8-carboxylate
CID 13466306
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
CID 14000272
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
CID 68512547
3-phenylazuleno[1,2-c]pyran-1-one
CID 165369387
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
2-phenyl-1-benzofuran-7-carboxamide
CID 157010763
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-3-phenylisochromene-8-carboxylate?
The IUPAC name of methyl 1-oxo-3-phenylisochromene-8-carboxylate (CID 13466316) is methyl 1-oxo-3-phenylisochromene-8-carboxylate.
What is the SMILES notation for methyl 1-oxo-3-phenylisochromene-8-carboxylate?
The canonical SMILES for methyl 1-oxo-3-phenylisochromene-8-carboxylate is COC(=O)c1cccc2cc(-c3ccccc3)oc(=O)c12.
What is the InChIKey of methyl 1-oxo-3-phenylisochromene-8-carboxylate?
The InChIKey is MRDMVLSRGAHFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-20-16(18)13-9-5-8-12-10-14(21-17(19)15(12)13)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of methyl 1-oxo-3-phenylisochromene-8-carboxylate?
methyl 1-oxo-3-phenylisochromene-8-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-3-phenylisochromene-8-carboxylate is sourced from PubChem (CID 13466316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).