[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate

C25H17NO8 — CID 22445853

IUPAC[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Oc2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H17NO8/c1-28-25(27)34-23-22(14-6-8-18-20(10-14)31-12-29-18)16-4-2-3-5-17(16)26-24(23)33-15-7-9-19-21(11-15)32-13-30-19/h2-11H,12-13H2,1H3
InChIKeyVQCFVJPAANIGFF-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.30
Rot. Bonds4

About [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate

[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate (PubChem CID 22445853) has the molecular formula C25H17NO8 and a molecular weight of 459.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
PubChem CID22445853
Molecular FormulaC25H17NO8
Molecular Weight459.41 g/mol
Exact Mass459.10
IUPAC Name[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Oc2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H17NO8/c1-28-25(27)34-23-22(14-6-8-18-20(10-14)31-12-29-18)16-4-2-3-5-17(16)26-24(23)33-15-7-9-19-21(11-15)32-13-30-19/h2-11H,12-13H2,1H3
InChIKeyVQCFVJPAANIGFF-UHFFFAOYSA-N
XLogP5.30
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 5011282
1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
CID 58658890
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline
CID 2465752
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809794
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate (CID 22445853) is [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate is COC(=O)Oc1c(Oc2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate?
The InChIKey is VQCFVJPAANIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO8/c1-28-25(27)34-23-22(14-6-8-18-20(10-14)31-12-29-18)16-4-2-3-5-17(16)26-24(23)33-15-7-9-19-21(11-15)32-13-30-19/h2-11H,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate?
[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate has a molecular weight of 459.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate is sourced from PubChem (CID 22445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).