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

C24H21F2NO5 — CID 165157247

IUPAC[4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccc(F)cc3F)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H21F2NO5/c25-17-7-6-16(21(26)11-17)10-23(27-18-4-2-1-3-5-18)24-9-8-22(32-24)19(12-30-14-28)20(24)13-31-15-29/h1-9,11,14-15,22-23,27H,10,12-13H2
InChIKeyAGCSLLJAPXSVJP-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.34
Rot. Bonds11

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

[4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157247) has the molecular formula C24H21F2NO5 and a molecular weight of 441.43 g/mol. Its IUPAC name is [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.

Molecular Properties

Compound Name[4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
PubChem CID165157247
Molecular FormulaC24H21F2NO5
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Name[4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccc(F)cc3F)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H21F2NO5/c25-17-7-6-16(21(26)11-17)10-23(27-18-4-2-1-3-5-18)24-9-8-22(32-24)19(12-30-14-28)20(24)13-31-15-29/h1-9,11,14-15,22-23,27H,10,12-13H2
InChIKeyAGCSLLJAPXSVJP-UHFFFAOYSA-N
XLogP3.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.34
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-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157247) is [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
What is the SMILES notation for [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is O=COCC1=C(COC=O)C2(C(Cc3ccc(F)cc3F)Nc3ccccc3)C=CC1O2.
What is the InChIKey of [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is AGCSLLJAPXSVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5/c25-17-7-6-16(21(26)11-17)10-23(27-18-4-2-1-3-5-18)24-9-8-22(32-24)19(12-30-14-28)20(24)13-31-15-29/h1-9,11,14-15,22-23,27H,10,12-13H2.
What are the key properties of [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 441.43 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-anilino-2-(2,4-difluorophenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).