2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide

C34H38F3NO8 — CID 171344813

IUPAC2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)COCc2ccc(C(=O)/C=C/c3cccc(OC(F)(F)F)c3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H38F3NO8/c1-20-7-13-27-21(2)30(42-31-33(27)26(20)15-16-32(3,44-31)45-46-33)38-29(40)19-41-18-23-8-11-24(12-9-23)28(39)14-10-22-5-4-6-25(17-22)43-34(35,36)37/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,38,40)/b14-10+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1
InChIKeyFKTXQZZGAOESKB-CKKXCSNTSA-N
MW645.67 g/mol
LogP6.32
Rot. Bonds9

About 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide

2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (PubChem CID 171344813) has the molecular formula C34H38F3NO8 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide.

Molecular Properties

Compound Name2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
PubChem CID171344813
Molecular FormulaC34H38F3NO8
Molecular Weight645.67 g/mol
Exact Mass645.25
IUPAC Name2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)COCc2ccc(C(=O)/C=C/c3cccc(OC(F)(F)F)c3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H38F3NO8/c1-20-7-13-27-21(2)30(42-31-33(27)26(20)15-16-32(3,44-31)45-46-33)38-29(40)19-41-18-23-8-11-24(12-9-23)28(39)14-10-22-5-4-6-25(17-22)43-34(35,36)37/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,38,40)/b14-10+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1
InChIKeyFKTXQZZGAOESKB-CKKXCSNTSA-N
XLogP6.32
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The IUPAC name of 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (CID 171344813) is 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide.
What is the SMILES notation for 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The canonical SMILES for 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide is C[C@H]1[C@@H](NC(=O)COCc2ccc(C(=O)/C=C/c3cccc(OC(F)(F)F)c3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
The InChIKey is FKTXQZZGAOESKB-CKKXCSNTSA-N. The full InChI is InChI=1S/C34H38F3NO8/c1-20-7-13-27-21(2)30(42-31-33(27)26(20)15-16-32(3,44-31)45-46-33)38-29(40)19-41-18-23-8-11-24(12-9-23)28(39)14-10-22-5-4-6-25(17-22)43-34(35,36)37/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,38,40)/b14-10+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide?
2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide has a molecular weight of 645.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide is sourced from PubChem (CID 171344813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).