2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid

C26H25NO3 — CID 167502276

IUPAC2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(CC)ccc4n3)o2)cc1
InChIInChI=1S/C26H25NO3/c1-3-5-6-18-7-10-19(11-8-18)24-13-14-25(30-24)23-16-21(26(28)29)20-15-17(4-2)9-12-22(20)27-23/h7-16H,3-6H2,1-2H3,(H,28,29)
InChIKeyQWHQWCUIFBVRFH-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.76
Rot. Bonds7

About 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid

2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid (PubChem CID 167502276) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid
PubChem CID167502276
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(CC)ccc4n3)o2)cc1
InChIInChI=1S/C26H25NO3/c1-3-5-6-18-7-10-19(11-8-18)24-13-14-25(30-24)23-16-21(26(28)29)20-15-17(4-2)9-12-22(20)27-23/h7-16H,3-6H2,1-2H3,(H,28,29)
InChIKeyQWHQWCUIFBVRFH-UHFFFAOYSA-N
XLogP6.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3909464
2-[5-(4-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 714202
2-[5-(4-methoxyphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 51368379
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
2-(5-bromothiophen-2-yl)-6-ethylquinoline-4-carboxylic acid
CID 63463304
6-ethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711645
2-bromo-6-ethylquinoline-4-carboxylic acid
CID 82184197
6-ethyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 860396

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid (CID 167502276) is 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid is CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(CC)ccc4n3)o2)cc1.
What is the InChIKey of 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid?
The InChIKey is QWHQWCUIFBVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-5-6-18-7-10-19(11-8-18)24-13-14-25(30-24)23-16-21(26(28)29)20-15-17(4-2)9-12-22(20)27-23/h7-16H,3-6H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid?
2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 167502276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).