methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate

C18H16O4 — CID 23248877

IUPACmethyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)OC(OC)c2ccccc21
InChIInChI=1S/C18H16O4/c1-20-17(19)15-13-10-6-7-11-14(13)18(21-2)22-16(15)12-8-4-3-5-9-12/h3-11,18H,1-2H3
InChIKeyGVQXPTHXPDZQKP-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.40
Rot. Bonds3

About methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate

methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate (PubChem CID 23248877) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate
PubChem CID23248877
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)OC(OC)c2ccccc21
InChIInChI=1S/C18H16O4/c1-20-17(19)15-13-10-6-7-11-14(13)18(21-2)22-16(15)12-8-4-3-5-9-12/h3-11,18H,1-2H3
InChIKeyGVQXPTHXPDZQKP-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
methyl 5,5-dimethyl-4-methylidene-2-phenylfuran-3-carboxylate
CID 71506732
4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene
CID 11618355
methyl 1,3-dibutyl-1H-isochromene-4-carboxylate
CID 23248860
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate
CID 102593093
dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
CID 24974243
2-methoxy-3,4-diphenyl-2H-furan-5-one
CID 12691708
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359

Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate?
The IUPAC name of methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate (CID 23248877) is methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate.
What is the SMILES notation for methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate?
The canonical SMILES for methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate is COC(=O)C1=C(c2ccccc2)OC(OC)c2ccccc21.
What is the InChIKey of methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate?
The InChIKey is GVQXPTHXPDZQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-20-17(19)15-13-10-6-7-11-14(13)18(21-2)22-16(15)12-8-4-3-5-9-12/h3-11,18H,1-2H3.
What are the key properties of methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate?
methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-3-phenyl-1H-isochromene-4-carboxylate is sourced from PubChem (CID 23248877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).