methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate

C17H14O4 — CID 610255

IUPACmethyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1COC(C)=O)-c1ccccc1-2
InChIInChI=1S/C17H14O4/c1-10(18)21-9-11-7-15-12-5-3-4-6-13(12)16(15)8-14(11)17(19)20-2/h3-8H,9H2,1-2H3
InChIKeyQOYPSYSMHXCWMR-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.18
Rot. Bonds3

About methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate

methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate (PubChem CID 610255) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
PubChem CID610255
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1COC(C)=O)-c1ccccc1-2
InChIInChI=1S/C17H14O4/c1-10(18)21-9-11-7-15-12-5-3-4-6-13(12)16(15)8-14(11)17(19)20-2/h3-8H,9H2,1-2H3
InChIKeyQOYPSYSMHXCWMR-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-acetylazulene-1-carboxylate
CID 11241652
ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
CID 122214946
methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
CID 15459095
benzyl acetate
CID 8785
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 6-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]-1,3-dioxo-2-benzofuran-5-carboxylate
CID 134469721
propyl 4-hydroxy-2-(2-methoxycarbonylphenyl)benzoate
CID 141181595
[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021
ethane;(2-methylphenyl)methyl acetate
CID 143177732

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate?
The IUPAC name of methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate (CID 610255) is methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate.
What is the SMILES notation for methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate?
The canonical SMILES for methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate is COC(=O)c1cc2c(cc1COC(C)=O)-c1ccccc1-2.
What is the InChIKey of methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate?
The InChIKey is QOYPSYSMHXCWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10(18)21-9-11-7-15-12-5-3-4-6-13(12)16(15)8-14(11)17(19)20-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate?
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate is sourced from PubChem (CID 610255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).