2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide

C28H25FN2O5 — CID 2136553

IUPAC2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H25FN2O5/c1-4-17-5-7-18(8-6-17)27(33)22-15-31(16-26(32)30-20-11-9-19(29)10-12-20)23-14-25(36-3)24(35-2)13-21(23)28(22)34/h5-15H,4,16H2,1-3H3,(H,30,32)
InChIKeyQVADVGQKEGTLSM-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.59
Rot. Bonds8

About 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2136553) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID2136553
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H25FN2O5/c1-4-17-5-7-18(8-6-17)27(33)22-15-31(16-26(32)30-20-11-9-19(29)10-12-20)23-14-25(36-3)24(35-2)13-21(23)28(22)34/h5-15H,4,16H2,1-3H3,(H,30,32)
InChIKeyQVADVGQKEGTLSM-UHFFFAOYSA-N
XLogP4.59
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2141192
N-(4-ethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 20868855
2-[6-ethyl-3-(4-ethylbenzoyl)-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 18560579
N-(3,4-dimethoxyphenyl)-2-[6-ethyl-3-(4-ethylbenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 16825384
N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2136501
N-(3,4-difluorophenyl)-2-[3-(4-ethylbenzoyl)-6-fluoro-4-oxoquinolin-1-yl]acetamide
CID 2136558
2-[6,7-dimethoxy-3-(4-methoxybenzoyl)-4-oxoquinolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 20868848
2-[6-chloro-3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18560394
2-[6-chloro-3-(4-ethylbenzoyl)-4-oxoquinolin-1-yl]-N-(4-ethylphenyl)acetamide
CID 18560233
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
2-[6,7-dimethoxy-4-oxo-3-(pyridine-4-carbonyl)quinolin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53000739
N-(4-ethylphenyl)-2-[7-methoxy-4-oxo-3-(pyridine-4-carbonyl)quinolin-1-yl]acetamide
CID 53000775

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide (CID 2136553) is 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide is CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is QVADVGQKEGTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-4-17-5-7-18(8-6-17)27(33)22-15-31(16-26(32)30-20-11-9-19(29)10-12-20)23-14-25(36-3)24(35-2)13-21(23)28(22)34/h5-15H,4,16H2,1-3H3,(H,30,32).
What are the key properties of 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 488.52 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2136553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).