8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride

C28H22ClNO3 — CID 126751272

IUPAC8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)Cl)cc(-c3oc4ccccc4c3C)nc12
InChIInChI=1S/C28H22ClNO3/c1-3-19-13-14-24(32-16-18-9-5-4-6-10-18)25-21(28(29)31)15-22(30-26(19)25)27-17(2)20-11-7-8-12-23(20)33-27/h4-15H,3,16H2,1-2H3
InChIKeyLGTKUKBDZVEGQD-UHFFFAOYSA-N
MW455.94 g/mol
LogP7.48
Rot. Bonds6

About 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride

8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride (PubChem CID 126751272) has the molecular formula C28H22ClNO3 and a molecular weight of 455.94 g/mol. Its IUPAC name is 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride.

Molecular Properties

Compound Name8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
PubChem CID126751272
Molecular FormulaC28H22ClNO3
Molecular Weight455.94 g/mol
Exact Mass455.13
IUPAC Name8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)Cl)cc(-c3oc4ccccc4c3C)nc12
InChIInChI=1S/C28H22ClNO3/c1-3-19-13-14-24(32-16-18-9-5-4-6-10-18)25-21(28(29)31)15-22(30-26(19)25)27-17(2)20-11-7-8-12-23(20)33-27/h4-15H,3,16H2,1-2H3
InChIKeyLGTKUKBDZVEGQD-UHFFFAOYSA-N
XLogP7.48
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
CID 126751106
2-[4-[2-[4-carboxy-8-methyl-5-(pyridin-3-ylmethoxy)quinolin-2-yl]-3-methyl-1-benzofuran-4-yl]-3-methyl-1-benzofuran-2-yl]-5-ethyl-8-methylquinoline-4-carboxylic acid
CID 146345324
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide
CID 163862086
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
CID 145293155
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate
CID 175228214
5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027776
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027925
[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-1,6-naphthyridin-4-yl]methanol
CID 129028012

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride?
The IUPAC name of 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride (CID 126751272) is 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride.
What is the SMILES notation for 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride?
The canonical SMILES for 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride is CCc1ccc(OCc2ccccc2)c2c(C(=O)Cl)cc(-c3oc4ccccc4c3C)nc12.
What is the InChIKey of 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride?
The InChIKey is LGTKUKBDZVEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO3/c1-3-19-13-14-24(32-16-18-9-5-4-6-10-18)25-21(28(29)31)15-22(30-26(19)25)27-17(2)20-11-7-8-12-23(20)33-27/h4-15H,3,16H2,1-2H3.
What are the key properties of 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride?
8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride has a molecular weight of 455.94 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride is sourced from PubChem (CID 126751272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).