ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid

C26H25F6NO5 — CID 144678764

IUPACethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid
SMILESCC.CNc1ccc(C(=O)O)cc1.COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C=O
InChIInChI=1S/C16H10F6O3.C8H9NO2.C2H6/c1-24-14-7-11(17)4-5-12(14)25-13-6-10(3-2-9(13)8-23)15(18,19)16(20,21)22;1-9-7-4-2-6(3-5-7)8(10)11;1-2/h2-8H,1H3;2-5,9H,1H3,(H,10,11);1-2H3
InChIKeyMIJMASNNTFVFDZ-UHFFFAOYSA-N
MW545.48 g/mol
LogP7.55
Rot. Bonds7

About ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid

ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid (PubChem CID 144678764) has the molecular formula C26H25F6NO5 and a molecular weight of 545.48 g/mol. Its IUPAC name is ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid.

Molecular Properties

Compound Nameethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid
PubChem CID144678764
Molecular FormulaC26H25F6NO5
Molecular Weight545.48 g/mol
Exact Mass545.16
IUPAC Nameethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid
SMILESCC.CNc1ccc(C(=O)O)cc1.COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C=O
InChIInChI=1S/C16H10F6O3.C8H9NO2.C2H6/c1-24-14-7-11(17)4-5-12(14)25-13-6-10(3-2-9(13)8-23)15(18,19)16(20,21)22;1-9-7-4-2-6(3-5-7)8(10)11;1-2/h2-8H,1H3;2-5,9H,1H3,(H,10,11);1-2H3
InChIKeyMIJMASNNTFVFDZ-UHFFFAOYSA-N
XLogP7.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid with MolForge

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Related Compounds

4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde
CID 126636350
4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzaldehyde
CID 90314663
tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487369
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
CID 90325297
2-methoxy-5-(methylamino)benzaldehyde
CID 91654246
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
CID 169111091
2-methoxy-4-(2-methoxybenzoyl)benzaldehyde
CID 10825897
[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 162595656

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid?
The IUPAC name of ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid (CID 144678764) is ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid.
What is the SMILES notation for ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid?
The canonical SMILES for ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid is CC.CNc1ccc(C(=O)O)cc1.COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C=O.
What is the InChIKey of ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid?
The InChIKey is MIJMASNNTFVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O3.C8H9NO2.C2H6/c1-24-14-7-11(17)4-5-12(14)25-13-6-10(3-2-9(13)8-23)15(18,19)16(20,21)22;1-9-7-4-2-6(3-5-7)8(10)11;1-2/h2-8H,1H3;2-5,9H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid?
ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid has a molecular weight of 545.48 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid is sourced from PubChem (CID 144678764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).