methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate

C22H24O5 — CID 169246181

IUPACmethyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(COC2CCCC2=O)cc(C)cc1OCc1ccccc1
InChIInChI=1S/C22H24O5/c1-15-11-17(14-27-19-10-6-9-18(19)23)21(22(24)25-2)20(12-15)26-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,19H,6,9-10,13-14H2,1-2H3
InChIKeyYQKISNYDYQQDQI-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.00
Rot. Bonds7

About methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate

methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate (PubChem CID 169246181) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate
PubChem CID169246181
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(COC2CCCC2=O)cc(C)cc1OCc1ccccc1
InChIInChI=1S/C22H24O5/c1-15-11-17(14-27-19-10-6-9-18(19)23)21(22(24)25-2)20(12-15)26-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,19H,6,9-10,13-14H2,1-2H3
InChIKeyYQKISNYDYQQDQI-UHFFFAOYSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate?
The IUPAC name of methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate (CID 169246181) is methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate is COC(=O)c1c(COC2CCCC2=O)cc(C)cc1OCc1ccccc1.
What is the InChIKey of methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate?
The InChIKey is YQKISNYDYQQDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-15-11-17(14-27-19-10-6-9-18(19)23)21(22(24)25-2)20(12-15)26-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,19H,6,9-10,13-14H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate?
methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate has a molecular weight of 368.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate is sourced from PubChem (CID 169246181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).