1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C129H110F8O28 — CID 158850288

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/2C19H15F3O4.C19H18O4.2C18H15FO4.2C18H16O4/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17;20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-17-18(11-12)26-10-9-25-17;1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-17-18(11-12)23-10-9-22-17;2*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2-6,9,12H,7-8,10-11H2,1H3;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2*1-6,9,12H,7-8,10-11H2
InChIKeyIZJAWZHJQUZIDB-UHFFFAOYSA-N
MW2260.25 g/mol
LogP25.75
Rot. Bonds35

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158850288) has the molecular formula C129H110F8O28 and a molecular weight of 2260.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID158850288
Molecular FormulaC129H110F8O28
Molecular Weight2260.25 g/mol
Exact Mass2258.71
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/2C19H15F3O4.C19H18O4.2C18H15FO4.2C18H16O4/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17;20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-17-18(11-12)26-10-9-25-17;1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-17-18(11-12)23-10-9-22-17;2*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2-6,9,12H,7-8,10-11H2,1H3;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2*1-6,9,12H,7-8,10-11H2
InChIKeyIZJAWZHJQUZIDB-UHFFFAOYSA-N
XLogP25.75
TPSA368.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.25
LogP ≤ 525.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78324462
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(4,7-dimethoxy-naphthalen-1-yl)-propenone (6)
CID 91928623
5-Methoxy-6-oxa-benzo[def]chrysen-3-one
CID 636441
[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate
CID 25104791
2,3-Bis(decyloxy)anthracene-9,10-dione
CID 15364819
8-Methyl-2,3-dihydroanthra[2,3-b][1,4]dioxine-6,11-dione
CID 42648414
2,3-Dimethoxypentacene-5,14-dione
CID 86096390
2,3,6,7,10,11-Hexakis(4-n-octyloxybenzoyloxy) triphenylene
CID 16185097
2,3-Diphenoxyanthracene-9,10-dione
CID 9952431
(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 20742441
[4-[4-[2-[4-[4-[4-[4-[4-[2-[4-[4-[4-(3-Benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57695911
1-[3-[[2-Methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one
CID 58025781

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158850288) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is IZJAWZHJQUZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15F3O4.C19H18O4.2C18H15FO4.2C18H16O4/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17;20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-17-18(11-12)26-10-9-25-17;1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-17-18(11-12)23-10-9-22-17;2*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2-6,9,12H,7-8,10-11H2,1H3;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2*1-6,9,12H,7-8,10-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2260.25 g/mol, XLogP of 25.75, 35 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158850288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).