3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid

C26H18O5 — CID 18505487

IUPAC3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid
SMILESCc1ccc2ccc(-c3cc4ccccc4o3)c(C)c2c1-c1c(C(=O)O)ccoc1=O
InChIInChI=1S/C26H18O5/c1-14-7-8-16-9-10-18(21-13-17-5-3-4-6-20(17)31-21)15(2)23(16)22(14)24-19(25(27)28)11-12-30-26(24)29/h3-13H,1-2H3,(H,27,28)
InChIKeyKTENSWCTUOAJNM-UHFFFAOYSA-N
MW410.43 g/mol
LogP6.19
Rot. Bonds3

About 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid

3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid (PubChem CID 18505487) has the molecular formula C26H18O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid.

Molecular Properties

Compound Name3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid
PubChem CID18505487
Molecular FormulaC26H18O5
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Name3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid
SMILESCc1ccc2ccc(-c3cc4ccccc4o3)c(C)c2c1-c1c(C(=O)O)ccoc1=O
InChIInChI=1S/C26H18O5/c1-14-7-8-16-9-10-18(21-13-17-5-3-4-6-20(17)31-21)15(2)23(16)22(14)24-19(25(27)28)11-12-30-26(24)29/h3-13H,1-2H3,(H,27,28)
InChIKeyKTENSWCTUOAJNM-UHFFFAOYSA-N
XLogP6.19
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
3-(1-benzofuran-2-yl)-2-methylpyran-4-one
CID 102159675
2-(1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
CID 5024096
2-pyren-1-yl-1-benzofuran
CID 59390386
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid
CID 91688743
5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 11962643
2-(1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 82385837
5-bromo-2-(2-oxochromen-3-yl)benzamide
CID 91688734
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
3-(1-benzofuran-2-yl)pyridine-2-carboxylic acid
CID 107525167
1-benzofuran-2-yl-(3-methylazulen-1-yl)methanone
CID 11055263

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid?
The IUPAC name of 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid (CID 18505487) is 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid.
What is the SMILES notation for 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid?
The canonical SMILES for 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid is Cc1ccc2ccc(-c3cc4ccccc4o3)c(C)c2c1-c1c(C(=O)O)ccoc1=O.
What is the InChIKey of 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid?
The InChIKey is KTENSWCTUOAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O5/c1-14-7-8-16-9-10-18(21-13-17-5-3-4-6-20(17)31-21)15(2)23(16)22(14)24-19(25(27)28)11-12-30-26(24)29/h3-13H,1-2H3,(H,27,28).
What are the key properties of 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid?
3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-benzofuran-2-yl)-2,8-dimethylnaphthalen-1-yl]-2-oxopyran-4-carboxylic acid is sourced from PubChem (CID 18505487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).