[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C20H20F2N2O4 — CID 55702146

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(N3CCC(C)=N3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H20F2N2O4/c1-13-9-10-24(23-13)16-6-4-15(5-7-16)19(25)27-12-14-3-8-17(28-20(21)22)18(11-14)26-2/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyXKMDAXCIHNNBEA-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.24
Rot. Bonds7

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55702146) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55702146
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(N3CCC(C)=N3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H20F2N2O4/c1-13-9-10-24(23-13)16-6-4-15(5-7-16)19(25)27-12-14-3-8-17(28-20(21)22)18(11-14)26-2/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyXKMDAXCIHNNBEA-UHFFFAOYSA-N
XLogP4.24
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4858469
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133924
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 86826541
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
(3-fluoro-4-methoxyphenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8553467
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 30760216
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-acetamido-3-methylbenzoate
CID 24602070

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55702146) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is COc1cc(COC(=O)c2ccc(N3CCC(C)=N3)cc2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is XKMDAXCIHNNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-13-9-10-24(23-13)16-6-4-15(5-7-16)19(25)27-12-14-3-8-17(28-20(21)22)18(11-14)26-2/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 390.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).