4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one

C56H44F12O7 — CID 164960060

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(=O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.O=C(O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C29H24F6O3.C27H20F6O4/c1-2-26(36)19-5-3-17(4-6-19)16-38-24-9-10-25-20(14-24)7-8-21(27(25)37)11-18-12-22(28(30,31)32)15-23(13-18)29(33,34)35;28-26(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/h3-6,9-10,12-15,21H,2,7-8,11,16H2,1H3;1-4,7-8,10-13,19H,5-6,9,14H2,(H,35,36)
InChIKeyBSGVLSRSGRMFCO-UHFFFAOYSA-N
MW1056.94 g/mol
LogP14.87
Rot. Bonds13

About 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 164960060) has the molecular formula C56H44F12O7 and a molecular weight of 1056.94 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID164960060
Molecular FormulaC56H44F12O7
Molecular Weight1056.94 g/mol
Exact Mass1056.29
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(=O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.O=C(O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C29H24F6O3.C27H20F6O4/c1-2-26(36)19-5-3-17(4-6-19)16-38-24-9-10-25-20(14-24)7-8-21(27(25)37)11-18-12-22(28(30,31)32)15-23(13-18)29(33,34)35;28-26(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/h3-6,9-10,12-15,21H,2,7-8,11,16H2,1H3;1-4,7-8,10-13,19H,5-6,9,14H2,(H,35,36)
InChIKeyBSGVLSRSGRMFCO-UHFFFAOYSA-N
XLogP14.87
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.94
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 164960060) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is CCC(=O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.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]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BSGVLSRSGRMFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6O3.C27H20F6O4/c1-2-26(36)19-5-3-17(4-6-19)16-38-24-9-10-25-20(14-24)7-8-21(27(25)37)11-18-12-22(28(30,31)32)15-23(13-18)29(33,34)35;28-26(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/h3-6,9-10,12-15,21H,2,7-8,11,16H2,1H3;1-4,7-8,10-13,19H,5-6,9,14H2,(H,35,36).
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 1056.94 g/mol, XLogP of 14.87, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 164960060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).