ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

C23H25NO5 — CID 54725281

IUPACethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C
InChIInChI=1S/C23H25NO5/c1-4-28-23(27)20-21(25)18-11-10-17(29-14-16-8-6-5-7-9-16)12-19(18)22(26)24(20)13-15(2)3/h5-12,15,25H,4,13-14H2,1-3H3
InChIKeyQKYKVIMEZYYAAO-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.12
Rot. Bonds7

About ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (PubChem CID 54725281) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
PubChem CID54725281
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nameethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C
InChIInChI=1S/C23H25NO5/c1-4-28-23(27)20-21(25)18-11-10-17(29-14-16-8-6-5-7-9-16)12-19(18)22(26)24(20)13-15(2)3/h5-12,15,25H,4,13-14H2,1-3H3
InChIKeyQKYKVIMEZYYAAO-UHFFFAOYSA-N
XLogP4.12
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate
CID 70128120
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 91512111
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 90757798
ethyl 3,5-dimethyl-2-(2-oxo-4-phenylmethoxy-1-pyridinyl)imidazole-4-carboxylate
CID 24985949
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (CID 54725281) is ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is CCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C.
What is the InChIKey of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The InChIKey is QKYKVIMEZYYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-28-23(27)20-21(25)18-11-10-17(29-14-16-8-6-5-7-9-16)12-19(18)22(26)24(20)13-15(2)3/h5-12,15,25H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 54725281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).