1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one

C23H23FN4O4 — CID 121381128

IUPAC1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
SMILESCOc1cccc(N2NNN(C)C2=O)c1COc1ccc(Oc2ccccc2F)cc1C
InChIInChI=1S/C23H23FN4O4/c1-15-13-16(32-22-9-5-4-7-18(22)24)11-12-20(15)31-14-17-19(8-6-10-21(17)30-3)28-23(29)27(2)25-26-28/h4-13,25-26H,14H2,1-3H3
InChIKeyKSBILGBCZSEVDR-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.31
Rot. Bonds7

About 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one

1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one (PubChem CID 121381128) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one.

Molecular Properties

Compound Name1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
PubChem CID121381128
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
SMILESCOc1cccc(N2NNN(C)C2=O)c1COc1ccc(Oc2ccccc2F)cc1C
InChIInChI=1S/C23H23FN4O4/c1-15-13-16(32-22-9-5-4-7-18(22)24)11-12-20(15)31-14-17-19(8-6-10-21(17)30-3)28-23(29)27(2)25-26-28/h4-13,25-26H,14H2,1-3H3
InChIKeyKSBILGBCZSEVDR-UHFFFAOYSA-N
XLogP4.31
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The IUPAC name of 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one (CID 121381128) is 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one.
What is the SMILES notation for 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The canonical SMILES for 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one is COc1cccc(N2NNN(C)C2=O)c1COc1ccc(Oc2ccccc2F)cc1C.
What is the InChIKey of 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The InChIKey is KSBILGBCZSEVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-15-13-16(32-22-9-5-4-7-18(22)24)11-12-20(15)31-14-17-19(8-6-10-21(17)30-3)28-23(29)27(2)25-26-28/h4-13,25-26H,14H2,1-3H3.
What are the key properties of 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one has a molecular weight of 438.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-fluorophenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one is sourced from PubChem (CID 121381128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).