2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C66H46F12O20 — CID 158951487

IUPAC2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESCC(O)(c1ccc2c(O)c(C(C)(O)C(F)(F)F)ccc2c1O)C(F)(F)F.COc1c(C(C)(O)C(F)(F)F)ccc2c(OC(=O)c3ccc(-c4ccc(C(C)=O)c(C(=O)O)c4)cc3OC=O)c(C(C)(O)C(F)(F)F)ccc12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C34H26F6O10.C16H14F6O4.C16H6O6/c1-16(42)19-7-5-17(13-23(19)29(43)44)18-6-8-22(26(14-18)49-15-41)30(45)50-28-21-10-11-24(31(2,46)33(35,36)37)27(48-4)20(21)9-12-25(28)32(3,47)34(38,39)40;1-13(25,15(17,18)19)9-5-3-8-7(11(9)23)4-6-10(12(8)24)14(2,26)16(20,21)22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h5-15,46-47H,1-4H3,(H,43,44);3-6,23-26H,1-2H3;1-6H
InChIKeyJLMFHEBGAAYKIE-UHFFFAOYSA-N
MW1387.05 g/mol
LogP12.48
Rot. Bonds13

About 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 158951487) has the molecular formula C66H46F12O20 and a molecular weight of 1387.05 g/mol. Its IUPAC name is 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID158951487
Molecular FormulaC66H46F12O20
Molecular Weight1387.05 g/mol
Exact Mass1386.24
IUPAC Name2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESCC(O)(c1ccc2c(O)c(C(C)(O)C(F)(F)F)ccc2c1O)C(F)(F)F.COc1c(C(C)(O)C(F)(F)F)ccc2c(OC(=O)c3ccc(-c4ccc(C(C)=O)c(C(=O)O)c4)cc3OC=O)c(C(C)(O)C(F)(F)F)ccc12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C34H26F6O10.C16H14F6O4.C16H6O6/c1-16(42)19-7-5-17(13-23(19)29(43)44)18-6-8-22(26(14-18)49-15-41)30(45)50-28-21-10-11-24(31(2,46)33(35,36)37)27(48-4)20(21)9-12-25(28)32(3,47)34(38,39)40;1-13(25,15(17,18)19)9-5-3-8-7(11(9)23)4-6-10(12(8)24)14(2,26)16(20,21)22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h5-15,46-47H,1-4H3,(H,43,44);3-6,23-26H,1-2H3;1-6H
InChIKeyJLMFHEBGAAYKIE-UHFFFAOYSA-N
XLogP12.48
TPSA324.32 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.05
LogP ≤ 512.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 158951487) is 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is CC(O)(c1ccc2c(O)c(C(C)(O)C(F)(F)F)ccc2c1O)C(F)(F)F.COc1c(C(C)(O)C(F)(F)F)ccc2c(OC(=O)c3ccc(-c4ccc(C(C)=O)c(C(=O)O)c4)cc3OC=O)c(C(C)(O)C(F)(F)F)ccc12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is JLMFHEBGAAYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6O10.C16H14F6O4.C16H6O6/c1-16(42)19-7-5-17(13-23(19)29(43)44)18-6-8-22(26(14-18)49-15-41)30(45)50-28-21-10-11-24(31(2,46)33(35,36)37)27(48-4)20(21)9-12-25(28)32(3,47)34(38,39)40;1-13(25,15(17,18)19)9-5-3-8-7(11(9)23)4-6-10(12(8)24)14(2,26)16(20,21)22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h5-15,46-47H,1-4H3,(H,43,44);3-6,23-26H,1-2H3;1-6H.
What are the key properties of 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 1387.05 g/mol, XLogP of 12.48, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 158951487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).