1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one

C28H28FNO6 — CID 86732812

IUPAC1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
SMILESCCn1cc(CO)c(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c21
InChIInChI=1S/C28H28FNO6/c1-4-30-14-20(15-31)26(32)23-13-24(29)27(35-16-18-5-9-21(33-2)10-6-18)28(25(23)30)36-17-19-7-11-22(34-3)12-8-19/h5-14,31H,4,15-17H2,1-3H3
InChIKeyBLOQNDKZJSZLPQ-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.83
Rot. Bonds10

About 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one

1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one (PubChem CID 86732812) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one.

Molecular Properties

Compound Name1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
PubChem CID86732812
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
SMILESCCn1cc(CO)c(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c21
InChIInChI=1S/C28H28FNO6/c1-4-30-14-20(15-31)26(32)23-13-24(29)27(35-16-18-5-9-21(33-2)10-6-18)28(25(23)30)36-17-19-7-11-22(34-3)12-8-19/h5-14,31H,4,15-17H2,1-3H3
InChIKeyBLOQNDKZJSZLPQ-UHFFFAOYSA-N
XLogP4.83
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one with MolForge

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Related Compounds

5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
CID 86732765
ethyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate;(4-methoxyphenyl)methyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate
CID 159726939
[2-[(3,4-difluorophenyl)methoxy]-3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 75519404
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
1-ethyl-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 86732810
[3,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43516151
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
[3,5-difluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]methanol
CID 102877122
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
2,4-difluoro-3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 170431907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The IUPAC name of 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one (CID 86732812) is 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one.
What is the SMILES notation for 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The canonical SMILES for 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one is CCn1cc(CO)c(=O)c2cc(F)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c21.
What is the InChIKey of 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The InChIKey is BLOQNDKZJSZLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-4-30-14-20(15-31)26(32)23-13-24(29)27(35-16-18-5-9-21(33-2)10-6-18)28(25(23)30)36-17-19-7-11-22(34-3)12-8-19/h5-14,31H,4,15-17H2,1-3H3.
What are the key properties of 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one has a molecular weight of 493.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one is sourced from PubChem (CID 86732812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).