2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide

C29H27F6NO8 — CID 15490472

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide
SMILESO=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NO
InChIInChI=1S/C29H27F6NO8/c30-28(31,32)20-13-19(14-21(15-20)29(33,34)35)27(44-16-26(37)36-38)17-42-24-7-3-1-5-22(24)40-11-9-39-10-12-41-23-6-2-4-8-25(23)43-18-27/h1-8,13-15,38H,9-12,16-18H2,(H,36,37)
InChIKeyPPRUZCJMAGGBJU-UHFFFAOYSA-N
MW631.52 g/mol
LogP5.39
Rot. Bonds4

About 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide

2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide (PubChem CID 15490472) has the molecular formula C29H27F6NO8 and a molecular weight of 631.52 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide
PubChem CID15490472
Molecular FormulaC29H27F6NO8
Molecular Weight631.52 g/mol
Exact Mass631.16
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide
SMILESO=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NO
InChIInChI=1S/C29H27F6NO8/c30-28(31,32)20-13-19(14-21(15-20)29(33,34)35)27(44-16-26(37)36-38)17-42-24-7-3-1-5-22(24)40-11-9-39-10-12-41-23-6-2-4-8-25(23)43-18-27/h1-8,13-15,38H,9-12,16-18H2,(H,36,37)
InChIKeyPPRUZCJMAGGBJU-UHFFFAOYSA-N
XLogP5.39
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide (CID 15490472) is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide is O=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NO.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide?
The InChIKey is PPRUZCJMAGGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO8/c30-28(31,32)20-13-19(14-21(15-20)29(33,34)35)27(44-16-26(37)36-38)17-42-24-7-3-1-5-22(24)40-11-9-39-10-12-41-23-6-2-4-8-25(23)43-18-27/h1-8,13-15,38H,9-12,16-18H2,(H,36,37).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide?
2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide has a molecular weight of 631.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-hydroxyacetamide is sourced from PubChem (CID 15490472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).