1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone

C35H37F6NO12 — CID 88636592

IUPAC1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F.O=C(CO)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1
InChIInChI=1S/C21H22F3NO8.C14H15F3O4/c1-12(26)15-4-6-17(16(20(15)28)7-8-21(22,23)24)32-10-14(27)11-33-18-5-3-13(25(29)30)9-19(18)31-2;15-14(16,17)4-3-10-5-9(12(19)6-18)1-2-13(10)21-8-11-7-20-11/h3-6,9,14,27-28H,7-8,10-11H2,1-2H3;1-2,5,11,18H,3-4,6-8H2
InChIKeyNOLJDVQIWJFQBX-UHFFFAOYSA-N
MW777.66 g/mol
LogP5.96
Rot. Bonds18

About 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone

1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone (PubChem CID 88636592) has the molecular formula C35H37F6NO12 and a molecular weight of 777.66 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
PubChem CID88636592
Molecular FormulaC35H37F6NO12
Molecular Weight777.66 g/mol
Exact Mass777.22
IUPAC Name1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F.O=C(CO)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1
InChIInChI=1S/C21H22F3NO8.C14H15F3O4/c1-12(26)15-4-6-17(16(20(15)28)7-8-21(22,23)24)32-10-14(27)11-33-18-5-3-13(25(29)30)9-19(18)31-2;15-14(16,17)4-3-10-5-9(12(19)6-18)1-2-13(10)21-8-11-7-20-11/h3-6,9,14,27-28H,7-8,10-11H2,1-2H3;1-2,5,11,18H,3-4,6-8H2
InChIKeyNOLJDVQIWJFQBX-UHFFFAOYSA-N
XLogP5.96
TPSA187.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.66
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone (CID 88636592) is 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone is COc1cc([N+](=O)[O-])ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F.O=C(CO)c1ccc(OCC2CO2)c(CCC(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
The InChIKey is NOLJDVQIWJFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO8.C14H15F3O4/c1-12(26)15-4-6-17(16(20(15)28)7-8-21(22,23)24)32-10-14(27)11-33-18-5-3-13(25(29)30)9-19(18)31-2;15-14(16,17)4-3-10-5-9(12(19)6-18)1-2-13(10)21-8-11-7-20-11/h3-6,9,14,27-28H,7-8,10-11H2,1-2H3;1-2,5,11,18H,3-4,6-8H2.
What are the key properties of 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone?
1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone has a molecular weight of 777.66 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[2-hydroxy-3-(2-methoxy-4-nitrophenoxy)propoxy]-3-(3,3,3-trifluoropropyl)phenyl]ethanone;2-hydroxy-1-[4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone is sourced from PubChem (CID 88636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).