[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate

C31H32F3NO12 — CID 118490560

IUPAC[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(CNC(=O)Oc2cccc(C(F)(F)F)c2)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C31H32F3NO12/c1-41-24-9-17(8-19(14-36)23(24)15-37)28(38)45-16-22(13-35-30(40)47-21-7-5-6-20(12-21)31(32,33)34)46-29(39)18-10-25(42-2)27(44-4)26(11-18)43-3/h5-12,22,36-37H,13-16H2,1-4H3,(H,35,40)
InChIKeyQWWXURKTKRRHNM-UHFFFAOYSA-N
MW667.59 g/mol
LogP3.90
Rot. Bonds14

About [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate

[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate (PubChem CID 118490560) has the molecular formula C31H32F3NO12 and a molecular weight of 667.59 g/mol. Its IUPAC name is [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate.

Molecular Properties

Compound Name[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate
PubChem CID118490560
Molecular FormulaC31H32F3NO12
Molecular Weight667.59 g/mol
Exact Mass667.19
IUPAC Name[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(CNC(=O)Oc2cccc(C(F)(F)F)c2)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C31H32F3NO12/c1-41-24-9-17(8-19(14-36)23(24)15-37)28(38)45-16-22(13-35-30(40)47-21-7-5-6-20(12-21)31(32,33)34)46-29(39)18-10-25(42-2)27(44-4)26(11-18)43-3/h5-12,22,36-37H,13-16H2,1-4H3,(H,35,40)
InChIKeyQWWXURKTKRRHNM-UHFFFAOYSA-N
XLogP3.90
TPSA168.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate?
The IUPAC name of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate (CID 118490560) is [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate.
What is the SMILES notation for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate?
The canonical SMILES for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate is COc1cc(C(=O)OCC(CNC(=O)Oc2cccc(C(F)(F)F)c2)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(CO)c1CO.
What is the InChIKey of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate?
The InChIKey is QWWXURKTKRRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO12/c1-41-24-9-17(8-19(14-36)23(24)15-37)28(38)45-16-22(13-35-30(40)47-21-7-5-6-20(12-21)31(32,33)34)46-29(39)18-10-25(42-2)27(44-4)26(11-18)43-3/h5-12,22,36-37H,13-16H2,1-4H3,(H,35,40).
What are the key properties of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate?
[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate has a molecular weight of 667.59 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4-bis(hydroxymethyl)-5-methoxybenzoate is sourced from PubChem (CID 118490560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).