1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one

C36H30F2N2O3 — CID 122623165

IUPAC1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccccc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C36H30F2N2O3/c1-39-34(41)31-19-11-12-20-32(31)40(39)24-27-23-26(21-22-33(27)43-35(37)38)25-42-36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-23,35H,24-25H2,1H3
InChIKeyGUQAVOPJYSKQRP-UHFFFAOYSA-N
MW576.64 g/mol
LogP7.50
Rot. Bonds10

About 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122623165) has the molecular formula C36H30F2N2O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
PubChem CID122623165
Molecular FormulaC36H30F2N2O3
Molecular Weight576.64 g/mol
Exact Mass576.22
IUPAC Name1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccccc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C36H30F2N2O3/c1-39-34(41)31-19-11-12-20-32(31)40(39)24-27-23-26(21-22-33(27)43-35(37)38)25-42-36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-23,35H,24-25H2,1H3
InChIKeyGUQAVOPJYSKQRP-UHFFFAOYSA-N
XLogP7.50
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one
CID 52934580
7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
CID 52935034
7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
CID 52935035
3-(2-methoxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide
CID 46943973
2-[(4-Methoxyphenyl)methyl]-1-methyl-5-(trifluoromethyl)indazol-3-one
CID 155550288
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
CID 122620348
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
CID 122620404
6-Bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122620751
6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620853
6-Bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620975
1-[[2-(Difluoromethoxy)-5-methylphenyl]methyl]-7-fluoro-2-methylindazol-3-one
CID 122623124
1-[[2-(Difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122623138

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one (CID 122623165) is 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one is Cn1c(=O)c2ccccc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is GUQAVOPJYSKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O3/c1-39-34(41)31-19-11-12-20-32(31)40(39)24-27-23-26(21-22-33(27)43-35(37)38)25-42-36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-23,35H,24-25H2,1H3.
What are the key properties of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 576.64 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122623165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).