3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one

C25H24N2O6 — CID 141366567

IUPAC3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one
SMILESCOc1ccc(COc2cc3[nH]nc(CO)c(=O)c3cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-30-18-7-3-16(4-8-18)14-32-23-11-20-21(26-27-22(13-28)25(20)29)12-24(23)33-15-17-5-9-19(31-2)10-6-17/h3-12,28H,13-15H2,1-2H3,(H,26,29)
InChIKeyCUAXBCISDVOPND-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.59
Rot. Bonds9

About 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one

3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one (PubChem CID 141366567) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one
PubChem CID141366567
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one
SMILESCOc1ccc(COc2cc3[nH]nc(CO)c(=O)c3cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-30-18-7-3-16(4-8-18)14-32-23-11-20-21(26-27-22(13-28)25(20)29)12-24(23)33-15-17-5-9-19(31-2)10-6-17/h3-12,28H,13-15H2,1-2H3,(H,26,29)
InChIKeyCUAXBCISDVOPND-UHFFFAOYSA-N
XLogP3.59
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
methyl 3-ethyl-6-phenylmethoxy-1H-indazole-5-carboxylate
CID 140667084
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
6-(2-hydroxyethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-N-methylpyridine-2-carboxamide
CID 134575688
1-(dimethylamino)-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]pyridin-4-one
CID 139662460
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
[4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methanol
CID 61256974
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazol-3-amine
CID 166147884
7-fluoro-5-[(4-methoxyphenyl)methoxy]-3H-quinazolin-4-one
CID 139330431

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one?
The IUPAC name of 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one (CID 141366567) is 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one is COc1ccc(COc2cc3[nH]nc(CO)c(=O)c3cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one?
The InChIKey is CUAXBCISDVOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-30-18-7-3-16(4-8-18)14-32-23-11-20-21(26-27-22(13-28)25(20)29)12-24(23)33-15-17-5-9-19(31-2)10-6-17/h3-12,28H,13-15H2,1-2H3,(H,26,29).
What are the key properties of 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one?
3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one has a molecular weight of 448.48 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-1H-cinnolin-4-one is sourced from PubChem (CID 141366567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).