1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one

C51H42Cl4F2N12O8 — CID 11982988

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
SMILESCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16ClFN4O5.C16H8Cl2FN5O.C14H18ClN3O2/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h2-9,12H,10-11H2,1H3;1-8H;4-9,12-13,19H,1-3H3/b26-18+;;
InChIKeyPDVZWKRBKJKMTO-ZQBCKGGPSA-N
MW1130.78 g/mol
LogP10.89
Rot. Bonds13

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one (PubChem CID 11982988) has the molecular formula C51H42Cl4F2N12O8 and a molecular weight of 1130.78 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
PubChem CID11982988
Molecular FormulaC51H42Cl4F2N12O8
Molecular Weight1130.78 g/mol
Exact Mass1128.20
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
SMILESCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16ClFN4O5.C16H8Cl2FN5O.C14H18ClN3O2/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h2-9,12H,10-11H2,1H3;1-8H;4-9,12-13,19H,1-3H3/b26-18+;;
InChIKeyPDVZWKRBKJKMTO-ZQBCKGGPSA-N
XLogP10.89
TPSA222.42 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.78
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one (CID 11982988) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one is CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
The InChIKey is PDVZWKRBKJKMTO-ZQBCKGGPSA-N. The full InChI is InChI=1S/C21H16ClFN4O5.C16H8Cl2FN5O.C14H18ClN3O2/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h2-9,12H,10-11H2,1H3;1-8H;4-9,12-13,19H,1-3H3/b26-18+;;.
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one has a molecular weight of 1130.78 g/mol, XLogP of 10.89, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one is sourced from PubChem (CID 11982988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).