2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid

C22H19NO4 — CID 4006180

IUPAC2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
SMILESCOc1ccc2oc(-c3cc(C(=O)O)c4cccc(C(C)C)c4n3)cc2c1
InChIInChI=1S/C22H19NO4/c1-12(2)15-5-4-6-16-17(22(24)25)11-18(23-21(15)16)20-10-13-9-14(26-3)7-8-19(13)27-20/h4-12H,1-3H3,(H,24,25)
InChIKeyBEMXUPVSHRITIN-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.48
Rot. Bonds4

About 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid

2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid (PubChem CID 4006180) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
PubChem CID4006180
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
SMILESCOc1ccc2oc(-c3cc(C(=O)O)c4cccc(C(C)C)c4n3)cc2c1
InChIInChI=1S/C22H19NO4/c1-12(2)15-5-4-6-16-17(22(24)25)11-18(23-21(15)16)20-10-13-9-14(26-3)7-8-19(13)27-20/h4-12H,1-3H3,(H,24,25)
InChIKeyBEMXUPVSHRITIN-UHFFFAOYSA-N
XLogP5.48
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-2-(5-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5014562
2-(5-methylfuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 3578967
2-(6-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4611489
6-methoxy-2-(5-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 69110989
2-(5-chloro-1-benzofuran-2-yl)-6-methoxyquinoline-4-carboxylic acid
CID 5133898
2-(5-methoxy-1-benzofuran-2-yl)benzo[h]quinoline-3-carboxylic acid
CID 57381256
2-(6-methoxy-1-benzofuran-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
CID 3895723
2-(5-bromo-1-benzofuran-2-yl)-8-ethylquinoline-4-carboxylic acid
CID 4234786
2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
CID 4265645
2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4039688
2-(4-chlorophenyl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 3973517
5-(5-methoxy-1-benzofuran-2-yl)-1H-pyrazole-3-carboxylic acid
CID 5115060

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid (CID 4006180) is 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid is COc1ccc2oc(-c3cc(C(=O)O)c4cccc(C(C)C)c4n3)cc2c1.
What is the InChIKey of 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid?
The InChIKey is BEMXUPVSHRITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-12(2)15-5-4-6-16-17(22(24)25)11-18(23-21(15)16)20-10-13-9-14(26-3)7-8-19(13)27-20/h4-12H,1-3H3,(H,24,25).
What are the key properties of 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid?
2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 4006180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).