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

C24H20F3NO5 — CID 165157220

IUPAC[4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccccc3F)Nc3cc(F)cc(F)c3)C=CC1O2
InChIInChI=1S/C24H20F3NO5/c25-16-8-17(26)10-18(9-16)28-23(7-15-3-1-2-4-21(15)27)24-6-5-22(33-24)19(11-31-13-29)20(24)12-32-14-30/h1-6,8-10,13-14,22-23,28H,7,11-12H2
InChIKeyMTCAPLFFYUKVOY-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.48
Rot. Bonds11

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

[4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157220) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is [4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
PubChem CID165157220
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name[4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccccc3F)Nc3cc(F)cc(F)c3)C=CC1O2
InChIInChI=1S/C24H20F3NO5/c25-16-8-17(26)10-18(9-16)28-23(7-15-3-1-2-4-21(15)27)24-6-5-22(33-24)19(11-31-13-29)20(24)12-32-14-30/h1-6,8-10,13-14,22-23,28H,7,11-12H2
InChIKeyMTCAPLFFYUKVOY-UHFFFAOYSA-N
XLogP3.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.48
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-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157220) is [4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is O=COCC1=C(COC=O)C2(C(Cc3ccccc3F)Nc3cc(F)cc(F)c3)C=CC1O2.
What is the InChIKey of [4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is MTCAPLFFYUKVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c25-16-8-17(26)10-18(9-16)28-23(7-15-3-1-2-4-21(15)27)24-6-5-22(33-24)19(11-31-13-29)20(24)12-32-14-30/h1-6,8-10,13-14,22-23,28H,7,11-12H2.
What are the key properties of [4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-(3,5-difluoroanilino)-2-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 459.42 g/mol, XLogP of 3.48, 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-(2-fluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).