butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

C24H23NO7 — CID 67110238

IUPACbutyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2cc(OC3=COC(Cc4ccccc4)O3)ccc2c1O
InChIInChI=1S/C24H23NO7/c1-2-3-11-29-24(28)21-22(26)17-10-9-16(13-18(17)23(27)25-21)31-20-14-30-19(32-20)12-15-7-5-4-6-8-15/h4-10,13-14,19,26H,2-3,11-12H2,1H3,(H,25,27)
InChIKeyMDRCWPKBXIVCCZ-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.98
Rot. Bonds8

About butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 67110238) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID67110238
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Namebutyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2cc(OC3=COC(Cc4ccccc4)O3)ccc2c1O
InChIInChI=1S/C24H23NO7/c1-2-3-11-29-24(28)21-22(26)17-10-9-16(13-18(17)23(27)25-21)31-20-14-30-19(32-20)12-15-7-5-4-6-8-15/h4-10,13-14,19,26H,2-3,11-12H2,1H3,(H,25,27)
InChIKeyMDRCWPKBXIVCCZ-UHFFFAOYSA-N
XLogP3.98
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
CID 67110327
butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate
CID 67233453
butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
CID 174504498
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
CID 66772804
butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 118604455
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (CID 67110238) is butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is CCCCOC(=O)c1[nH]c(=O)c2cc(OC3=COC(Cc4ccccc4)O3)ccc2c1O.
What is the InChIKey of butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is MDRCWPKBXIVCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7/c1-2-3-11-29-24(28)21-22(26)17-10-9-16(13-18(17)23(27)25-21)31-20-14-30-19(32-20)12-15-7-5-4-6-8-15/h4-10,13-14,19,26H,2-3,11-12H2,1H3,(H,25,27).
What are the key properties of butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 67110238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).