3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one

C28H27NO5 — CID 2136854

IUPAC3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
SMILESCCc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H27NO5/c1-5-18-9-11-20(12-10-18)27(30)23-17-29(16-19-7-6-8-21(13-19)32-2)24-15-26(34-4)25(33-3)14-22(24)28(23)31/h6-15,17H,5,16H2,1-4H3
InChIKeyNMNKKAQIECHWNW-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.87
Rot. Bonds8

About 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one

3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one (PubChem CID 2136854) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
PubChem CID2136854
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
SMILESCCc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H27NO5/c1-5-18-9-11-20(12-10-18)27(30)23-17-29(16-19-7-6-8-21(13-19)32-2)24-15-26(34-4)25(33-3)14-22(24)28(23)31/h6-15,17H,5,16H2,1-4H3
InChIKeyNMNKKAQIECHWNW-UHFFFAOYSA-N
XLogP4.87
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2137061
3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
CID 2136830
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
6-methoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136065
6-fluoro-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136066
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
N-(4-chlorophenyl)-2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2141192
2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2136553
6-[(3-fluorophenyl)methyl]-8-(4-methoxybenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2137172
3-benzoyl-1-[(3-methoxyphenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
CID 50759361
3-(4-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
CID 50759428

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one?
The IUPAC name of 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one (CID 2136854) is 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one?
The canonical SMILES for 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one is CCc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one?
The InChIKey is NMNKKAQIECHWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-5-18-9-11-20(12-10-18)27(30)23-17-29(16-19-7-6-8-21(13-19)32-2)24-15-26(34-4)25(33-3)14-22(24)28(23)31/h6-15,17H,5,16H2,1-4H3.
What are the key properties of 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one?
3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one has a molecular weight of 457.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 2136854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).