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

C28H28ClNO6 — CID 86732765

IUPAC5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
SMILESCCn1cc(CO)c(=O)c2c(Cl)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21
InChIInChI=1S/C28H28ClNO6/c1-4-30-14-20(15-31)27(32)25-23(30)13-24(35-16-18-5-9-21(33-2)10-6-18)28(26(25)29)36-17-19-7-11-22(34-3)12-8-19/h5-14,31H,4,15-17H2,1-3H3
InChIKeyNBANTPQMJJCEEW-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.34
Rot. Bonds10

About 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one

5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one (PubChem CID 86732765) has the molecular formula C28H28ClNO6 and a molecular weight of 509.99 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
PubChem CID86732765
Molecular FormulaC28H28ClNO6
Molecular Weight509.99 g/mol
Exact Mass509.16
IUPAC Name5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
SMILESCCn1cc(CO)c(=O)c2c(Cl)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21
InChIInChI=1S/C28H28ClNO6/c1-4-30-14-20(15-31)27(32)25-23(30)13-24(35-16-18-5-9-21(33-2)10-6-18)28(26(25)29)36-17-19-7-11-22(34-3)12-8-19/h5-14,31H,4,15-17H2,1-3H3
InChIKeyNBANTPQMJJCEEW-UHFFFAOYSA-N
XLogP5.34
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 118451632
1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
CID 86732812
5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde
CID 123258785
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
N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
CID 123676597
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
ethyl 1-ethyl-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylate
CID 86732827
[3,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43516151
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
CID 90127617
CID 90127617

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The IUPAC name of 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one (CID 86732765) is 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one.
What is the SMILES notation for 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The canonical SMILES for 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one is CCn1cc(CO)c(=O)c2c(Cl)c(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)cc21.
What is the InChIKey of 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
The InChIKey is NBANTPQMJJCEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO6/c1-4-30-14-20(15-31)27(32)25-23(30)13-24(35-16-18-5-9-21(33-2)10-6-18)28(26(25)29)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 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one?
5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one has a molecular weight of 509.99 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one is sourced from PubChem (CID 86732765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).