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

C25H22F3NO6 — CID 165157288

IUPAC[4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccc(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22F3NO6/c26-25(27,28)34-19-8-6-17(7-9-19)12-23(29-18-4-2-1-3-5-18)24-11-10-22(35-24)20(13-32-15-30)21(24)14-33-16-31/h1-11,15-16,22-23,29H,12-14H2
InChIKeyQOSUPMPEXNRRSV-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.96
Rot. Bonds12

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

[4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157288) has the molecular formula C25H22F3NO6 and a molecular weight of 489.45 g/mol. Its IUPAC name is [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.

Molecular Properties

Compound Name[4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
PubChem CID165157288
Molecular FormulaC25H22F3NO6
Molecular Weight489.45 g/mol
Exact Mass489.14
IUPAC Name[4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
SMILESO=COCC1=C(COC=O)C2(C(Cc3ccc(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22F3NO6/c26-25(27,28)34-19-8-6-17(7-9-19)12-23(29-18-4-2-1-3-5-18)24-11-10-22(35-24)20(13-32-15-30)21(24)14-33-16-31/h1-11,15-16,22-23,29H,12-14H2
InChIKeyQOSUPMPEXNRRSV-UHFFFAOYSA-N
XLogP3.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835071
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 68325652
US9790230, Example 52
CID 129115578
N-[2-methyl-2-[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propyl]-4-(trifluoromethyl)aniline
CID 177641643
(R)-3,3,3-Trifluoro-2-(4-methoxy-phenylamino)-propionic acid benzyl ester
CID 10903899
dimethyl 1-[(1R)-1-anilino-2-(4-methoxyphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835073
dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835099
3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine
CID 11712055
2-Anilino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-1-ol
CID 23078166
2,2,2-trifluoro-N-[4-methoxy-3-[(5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-yl]phenyl]acetamide
CID 56988838
2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007689
2-pentan-3-yloxy-N-(3-phenylpropyl)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007788

Frequently Asked Questions

What is the IUPAC name of [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157288) is [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is QOSUPMPEXNRRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO6/c26-25(27,28)34-19-8-6-17(7-9-19)12-23(29-18-4-2-1-3-5-18)24-11-10-22(35-24)20(13-32-15-30)21(24)14-33-16-31/h1-11,15-16,22-23,29H,12-14H2.
What are the key properties of [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 489.45 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).