2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C26H18ClN3O3 — CID 70645762

IUPAC2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(Cl)cc43)nc2c1
InChIInChI=1S/C26H18ClN3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32)
InChIKeyUEDSNCTWVYSMOP-UHFFFAOYSA-N
MW455.90 g/mol
LogP6.48
Rot. Bonds3

About 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645762) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645762
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC Name2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(Cl)cc43)nc2c1
InChIInChI=1S/C26H18ClN3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32)
InChIKeyUEDSNCTWVYSMOP-UHFFFAOYSA-N
XLogP6.48
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645762) is 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(Cl)cc43)nc2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is UEDSNCTWVYSMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32).
What are the key properties of 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 455.90 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).