1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C57H42F12O12 — CID 158940253

IUPAC1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/3C19H14F4O4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3
InChIKeyJKDQZWWDEUCJQR-UHFFFAOYSA-N
MW1146.93 g/mol
LogP14.39
Rot. Bonds15

About 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 158940253) has the molecular formula C57H42F12O12 and a molecular weight of 1146.93 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID158940253
Molecular FormulaC57H42F12O12
Molecular Weight1146.93 g/mol
Exact Mass1146.25
IUPAC Name1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/3C19H14F4O4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3
InChIKeyJKDQZWWDEUCJQR-UHFFFAOYSA-N
XLogP14.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.93
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

5-Methoxy-6-oxa-benzo[def]chrysen-1-one
CID 636791
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320070
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
(3,4-Diethoxyphenyl)-naphthalen-2-ylmethanone
CID 57395534
10,14-Dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one
CID 122180647
5-Methoxy-6-oxa-benzo[def]chrysen-3-one
CID 636441
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5994551
[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
[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate
CID 44559389
[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2R)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 122184078
2,3-Bis(3,4-dimethoxyphenyl)-5-phenylinden-1-one
CID 145983130

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 158940253) is 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is JKDQZWWDEUCJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H14F4O4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 1146.93 g/mol, XLogP of 14.39, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 158940253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).