1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 159856920) has the molecular formula C115H87N7O22S and a molecular weight of 1951.05 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name	1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID	159856920
Molecular Formula	C115H87N7O22S
Molecular Weight	1951.05 g/mol
Exact Mass	1949.56
IUPAC Name	1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILES	O=C(CCC(=O)c1ccc2occc2c1)c1cccnc1.O=C(CCC(=O)c1ccc2occc2c1)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2occc2c1.O=C(CCC(=O)c1cccnn1)c1ccc2occc2c1.O=C(CCC(=O)c1ccco1)c1ccc2occc2c1.O=C(CCC(=O)c1cccs1)c1ccc2occc2c1.O=C(CCC(=O)c1ncccn1)c1ccc2occc2c1
InChI	InChI=1S/3C17H13NO3.2C16H12N2O3.C16H12O4.C16H12O3S/c219-15(4-5-16(20)14-2-1-8-18-11-14)12-3-6-17-13(10-12)7-9-21-17;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17;19-13(3-4-14(20)16-17-7-1-8-18-16)11-2-5-15-12(10-11)6-9-21-15;19-14(4-5-15(20)13-2-1-8-17-18-13)11-3-6-16-12(10-11)7-9-21-16;17-13(4-5-14(18)16-2-1-8-19-16)11-3-6-15-12(10-11)7-9-20-15;17-13(4-5-14(18)16-2-1-9-20-16)11-3-6-15-12(10-11)7-8-19-15/h21-3,6-11H,4-5H2;1-4,7-11H,5-6H2;1-2,5-10H,3-4H2;1-3,6-10H,4-5H2;2*1-3,6-10H,4-5H2
InChIKey	NQQLCDZWCKRVIF-UHFFFAOYSA-N
XLogP	25.37
TPSA	434.33 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	35
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.05
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Analyze 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The IUPAC name of 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 159856920) is 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The canonical SMILES for 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ccc2occc2c1)c1cccnc1.O=C(CCC(=O)c1ccc2occc2c1)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2occc2c1.O=C(CCC(=O)c1cccnn1)c1ccc2occc2c1.O=C(CCC(=O)c1ccco1)c1ccc2occc2c1.O=C(CCC(=O)c1cccs1)c1ccc2occc2c1.O=C(CCC(=O)c1ncccn1)c1ccc2occc2c1.

What is the InChIKey of 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The InChIKey is NQQLCDZWCKRVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13NO3.2C16H12N2O3.C16H12O4.C16H12O3S/c2*19-15(4-5-16(20)14-2-1-8-18-11-14)12-3-6-17-13(10-12)7-9-21-17;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17;19-13(3-4-14(20)16-17-7-1-8-18-16)11-2-5-15-12(10-11)6-9-21-15;19-14(4-5-15(20)13-2-1-8-17-18-13)11-3-6-16-12(10-11)7-9-21-16;17-13(4-5-14(18)16-2-1-8-19-16)11-3-6-15-12(10-11)7-9-20-15;17-13(4-5-14(18)16-2-1-9-20-16)11-3-6-15-12(10-11)7-8-19-15/h2*1-3,6-11H,4-5H2;1-4,7-11H,5-6H2;1-2,5-10H,3-4H2;1-3,6-10H,4-5H2;2*1-3,6-10H,4-5H2.

What are the key properties of 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

Where does this data come from?

All data for 1-(1-benzofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1-benzofuran-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 159856920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).