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

C29H25NO4 — CID 126751106

IUPACmethyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)OC)cc(-c3oc4ccccc4c3C)nc12
InChIInChI=1S/C29H25NO4/c1-4-20-14-15-25(33-17-19-10-6-5-7-11-19)26-22(29(31)32-3)16-23(30-27(20)26)28-18(2)21-12-8-9-13-24(21)34-28/h5-16H,4,17H2,1-3H3
InChIKeyDBQIAPQNSNFWBY-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.88
Rot. Bonds6

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

methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate (PubChem CID 126751106) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
PubChem CID126751106
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namemethyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)OC)cc(-c3oc4ccccc4c3C)nc12
InChIInChI=1S/C29H25NO4/c1-4-20-14-15-25(33-17-19-10-6-5-7-11-19)26-22(29(31)32-3)16-23(30-27(20)26)28-18(2)21-12-8-9-13-24(21)34-28/h5-16H,4,17H2,1-3H3
InChIKeyDBQIAPQNSNFWBY-UHFFFAOYSA-N
XLogP6.88
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
CID 126751272
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
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate
CID 175228214
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 164569642
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027776
5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027925
sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 140923710

Frequently Asked Questions

What is the IUPAC name of methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate?
The IUPAC name of methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate (CID 126751106) is methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate.
What is the SMILES notation for methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate?
The canonical SMILES for methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate is CCc1ccc(OCc2ccccc2)c2c(C(=O)OC)cc(-c3oc4ccccc4c3C)nc12.
What is the InChIKey of methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate?
The InChIKey is DBQIAPQNSNFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-4-20-14-15-25(33-17-19-10-6-5-7-11-19)26-22(29(31)32-3)16-23(30-27(20)26)28-18(2)21-12-8-9-13-24(21)34-28/h5-16H,4,17H2,1-3H3.
What are the key properties of methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate?
methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate is sourced from PubChem (CID 126751106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).