[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate

C25H23F2NO5 — CID 165157211

IUPAC[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESCc1ccc(CC(Nc2cc(F)cc(F)c2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1
InChIInChI=1S/C25H23F2NO5/c1-16-2-4-17(5-3-16)8-24(28-20-10-18(26)9-19(27)11-20)25-7-6-23(33-25)21(12-31-14-29)22(25)13-32-15-30/h2-7,9-11,14-15,23-24,28H,8,12-13H2,1H3
InChIKeyRIODFCORCCJHMR-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.65
Rot. Bonds11

About [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate

[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157211) has the molecular formula C25H23F2NO5 and a molecular weight of 455.46 g/mol. Its IUPAC name is [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.

Molecular Properties

Compound Name[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
PubChem CID165157211
Molecular FormulaC25H23F2NO5
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC Name[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESCc1ccc(CC(Nc2cc(F)cc(F)c2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1
InChIInChI=1S/C25H23F2NO5/c1-16-2-4-17(5-3-16)8-24(28-20-10-18(26)9-19(27)11-20)25-7-6-23(33-25)21(12-31-14-29)22(25)13-32-15-30/h2-7,9-11,14-15,23-24,28H,8,12-13H2,1H3
InChIKeyRIODFCORCCJHMR-UHFFFAOYSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157211) is [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
What is the SMILES notation for [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is Cc1ccc(CC(Nc2cc(F)cc(F)c2)C23C=CC(O2)C(COC=O)=C3COC=O)cc1.
What is the InChIKey of [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is RIODFCORCCJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO5/c1-16-2-4-17(5-3-16)8-24(28-20-10-18(26)9-19(27)11-20)25-7-6-23(33-25)21(12-31-14-29)22(25)13-32-15-30/h2-7,9-11,14-15,23-24,28H,8,12-13H2,1H3.
What are the key properties of [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 455.46 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,5-difluoroanilino)-2-(4-methylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).