methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene

C18H18O4 — CID 142101373

IUPACmethyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene
SMILESCOC(=O)c1ccc2c(c1)CCC(=O)O2.Cc1ccccc1
InChIInChI=1S/C11H10O4.C7H8/c1-14-11(13)8-2-4-9-7(6-8)3-5-10(12)15-9;1-7-5-3-2-4-6-7/h2,4,6H,3,5H2,1H3;2-6H,1H3
InChIKeyZVFRTKPMEFOVIK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.32
Rot. Bonds1

About methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene

methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene (PubChem CID 142101373) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene.

Molecular Properties

Compound Namemethyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene
PubChem CID142101373
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene
SMILESCOC(=O)c1ccc2c(c1)CCC(=O)O2.Cc1ccccc1
InChIInChI=1S/C11H10O4.C7H8/c1-14-11(13)8-2-4-9-7(6-8)3-5-10(12)15-9;1-7-5-3-2-4-6-7/h2,4,6H,3,5H2,1H3;2-6H,1H3
InChIKeyZVFRTKPMEFOVIK-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14614729
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CID 18998711
(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
CID 102080102
methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
CID 154096327
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene?
The IUPAC name of methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene (CID 142101373) is methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene.
What is the SMILES notation for methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene?
The canonical SMILES for methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene is COC(=O)c1ccc2c(c1)CCC(=O)O2.Cc1ccccc1.
What is the InChIKey of methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene?
The InChIKey is ZVFRTKPMEFOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C7H8/c1-14-11(13)8-2-4-9-7(6-8)3-5-10(12)15-9;1-7-5-3-2-4-6-7/h2,4,6H,3,5H2,1H3;2-6H,1H3.
What are the key properties of methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene?
methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene has a molecular weight of 298.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene is sourced from PubChem (CID 142101373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).