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

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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).