5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid

C32H27NO3 — CID 163465522

IUPAC5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCCc1ccc(C2=CC(Cc3ccccc3)C2)c2c(C(=O)O)cc(-c3c(C)oc4ccccc34)nc12
InChIInChI=1S/C32H27NO3/c1-3-22-13-14-24(23-16-21(17-23)15-20-9-5-4-6-10-20)30-26(32(34)35)18-27(33-31(22)30)29-19(2)36-28-12-8-7-11-25(28)29/h4-14,16,18,21H,3,15,17H2,1-2H3,(H,34,35)
InChIKeyBSGJUUDUSALTPH-UHFFFAOYSA-N
MW473.57 g/mol
LogP7.86
Rot. Bonds6

About 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid

5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (PubChem CID 163465522) has the molecular formula C32H27NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
PubChem CID163465522
Molecular FormulaC32H27NO3
Molecular Weight473.57 g/mol
Exact Mass473.20
IUPAC Name5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCCc1ccc(C2=CC(Cc3ccccc3)C2)c2c(C(=O)O)cc(-c3c(C)oc4ccccc34)nc12
InChIInChI=1S/C32H27NO3/c1-3-22-13-14-24(23-16-21(17-23)15-20-9-5-4-6-10-20)30-26(32(34)35)18-27(33-31(22)30)29-19(2)36-28-12-8-7-11-25(28)29/h4-14,16,18,21H,3,15,17H2,1-2H3,(H,34,35)
InChIKeyBSGJUUDUSALTPH-UHFFFAOYSA-N
XLogP7.86
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-(2-methyl-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylic acid
CID 106510771
8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
CID 126751272
methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
CID 126751106
8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid
CID 166690718
2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114360623
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
5-hydroxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 137049443
8-ethyl-2-(4-ethylphenyl)quinoline-4-carboxylic acid
CID 3910389
8-ethyl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3497409
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485214

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (CID 163465522) is 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is CCc1ccc(C2=CC(Cc3ccccc3)C2)c2c(C(=O)O)cc(-c3c(C)oc4ccccc34)nc12.
What is the InChIKey of 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The InChIKey is BSGJUUDUSALTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO3/c1-3-22-13-14-24(23-16-21(17-23)15-20-9-5-4-6-10-20)30-26(32(34)35)18-27(33-31(22)30)29-19(2)36-28-12-8-7-11-25(28)29/h4-14,16,18,21H,3,15,17H2,1-2H3,(H,34,35).
What are the key properties of 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylcyclobuten-1-yl)-8-ethyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 163465522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).