methyl 3-(isoquinolin-5-yloxymethyl)benzoate

C18H15NO3 — CID 86198965

IUPACmethyl 3-(isoquinolin-5-yloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C18H15NO3/c1-21-18(20)14-5-2-4-13(10-14)12-22-17-7-3-6-15-11-19-9-8-16(15)17/h2-11H,12H2,1H3
InChIKeySMFCENDQIQFAQQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-(isoquinolin-5-yloxymethyl)benzoate

methyl 3-(isoquinolin-5-yloxymethyl)benzoate (PubChem CID 86198965) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 3-(isoquinolin-5-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(isoquinolin-5-yloxymethyl)benzoate
PubChem CID86198965
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl 3-(isoquinolin-5-yloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C18H15NO3/c1-21-18(20)14-5-2-4-13(10-14)12-22-17-7-3-6-15-11-19-9-8-16(15)17/h2-11H,12H2,1H3
InChIKeySMFCENDQIQFAQQ-UHFFFAOYSA-N
XLogP3.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(isoquinolin-5-yloxymethyl)benzoic acid
CID 12902801
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
3-(naphthalen-1-yloxymethyl)-N-propan-2-ylbenzamide
CID 891835
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
CID 126680550
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
methyl 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzoate
CID 126680549
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
methyl 3-[[2-[(2-methylphenyl)carbamoyl]phenoxy]methyl]benzoate
CID 2995814
N-[3-[(3-amino-4-pyridinyl)oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
CID 143408851
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998

Frequently Asked Questions

What is the IUPAC name of methyl 3-(isoquinolin-5-yloxymethyl)benzoate?
The IUPAC name of methyl 3-(isoquinolin-5-yloxymethyl)benzoate (CID 86198965) is methyl 3-(isoquinolin-5-yloxymethyl)benzoate.
What is the SMILES notation for methyl 3-(isoquinolin-5-yloxymethyl)benzoate?
The canonical SMILES for methyl 3-(isoquinolin-5-yloxymethyl)benzoate is COC(=O)c1cccc(COc2cccc3cnccc23)c1.
What is the InChIKey of methyl 3-(isoquinolin-5-yloxymethyl)benzoate?
The InChIKey is SMFCENDQIQFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-21-18(20)14-5-2-4-13(10-14)12-22-17-7-3-6-15-11-19-9-8-16(15)17/h2-11H,12H2,1H3.
What are the key properties of methyl 3-(isoquinolin-5-yloxymethyl)benzoate?
methyl 3-(isoquinolin-5-yloxymethyl)benzoate has a molecular weight of 293.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(isoquinolin-5-yloxymethyl)benzoate is sourced from PubChem (CID 86198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).