methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate

C20H19NO3 — CID 177153579

IUPACmethyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
SMILESCCc1cccc2c(OCc3ccccc3)c(C(=O)OC)ncc12
InChIInChI=1S/C20H19NO3/c1-3-15-10-7-11-16-17(15)12-21-18(20(22)23-2)19(16)24-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3
InChIKeyUBGXAMWWMXNSDW-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.16
Rot. Bonds5

About methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate

methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate (PubChem CID 177153579) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
PubChem CID177153579
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
SMILESCCc1cccc2c(OCc3ccccc3)c(C(=O)OC)ncc12
InChIInChI=1S/C20H19NO3/c1-3-15-10-7-11-16-17(15)12-21-18(20(22)23-2)19(16)24-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3
InChIKeyUBGXAMWWMXNSDW-UHFFFAOYSA-N
XLogP4.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-phenylmethoxy-2,6-naphthyridine-3-carboxylate
CID 176830175
ethane;methyl 7-phenylmethoxyfuro[3,2-c]pyridine-6-carboxylate
CID 177153407
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
1-ethyl-3-phenyl-2-phenylmethoxybenzene
CID 123935467
methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene
CID 177154227
methyl 5-ethyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 58067095
methyl 4-[(E)-2-formyloxyethenyl]-3-phenylmethoxypyridine-2-carboxylate
CID 140830444
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
N-(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638767
2-ethoxy-1-ethyl-3-phenylmethoxybenzene
CID 173205995
CID 6334341
CID 6334341
(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638769

Frequently Asked Questions

What is the IUPAC name of methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate (CID 177153579) is methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate is CCc1cccc2c(OCc3ccccc3)c(C(=O)OC)ncc12.
What is the InChIKey of methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate?
The InChIKey is UBGXAMWWMXNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-15-10-7-11-16-17(15)12-21-18(20(22)23-2)19(16)24-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate?
methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 177153579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).