4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid

C27H18F6O4 — CID 155168272

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC(=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H18F6O4/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)34)37-14-15-1-3-17(4-2-15)25(35)36/h1-4,7-13H,5-6,14H2,(H,35,36)
InChIKeyAFCTYSDTMRPDMG-UHFFFAOYSA-N
MW520.43 g/mol
LogP7.21
Rot. Bonds5

About 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 155168272) has the molecular formula C27H18F6O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID155168272
Molecular FormulaC27H18F6O4
Molecular Weight520.43 g/mol
Exact Mass520.11
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC(=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H18F6O4/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)34)37-14-15-1-3-17(4-2-15)25(35)36/h1-4,7-13H,5-6,14H2,(H,35,36)
InChIKeyAFCTYSDTMRPDMG-UHFFFAOYSA-N
XLogP7.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid (CID 155168272) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3c(c2)CCC(=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is AFCTYSDTMRPDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O4/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)34)37-14-15-1-3-17(4-2-15)25(35)36/h1-4,7-13H,5-6,14H2,(H,35,36).
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 520.43 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 155168272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).