2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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

C33H36F3NO8 — CID 53389715

IUPAC2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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)COc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H36F3NO8/c1-19-4-14-26-20(2)29(41-30-32(26)25(19)16-17-31(3,43-30)44-45-32)37-28(39)18-40-23-12-8-22(9-13-23)27(38)15-7-21-5-10-24(11-6-21)42-33(34,35)36/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,37,39)/b15-7+/t19-,20-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyQNLOCXOIDDPJTR-RHHXFQGYSA-N
MW631.64 g/mol
LogP6.18
Rot. Bonds8

About 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 53389715) has the molecular formula C33H36F3NO8 and a molecular weight of 631.64 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 CID53389715
Molecular FormulaC33H36F3NO8
Molecular Weight631.64 g/mol
Exact Mass631.24
IUPAC Name2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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)COc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H36F3NO8/c1-19-4-14-26-20(2)29(41-30-32(26)25(19)16-17-31(3,43-30)44-45-32)37-28(39)18-40-23-12-8-22(9-13-23)27(38)15-7-21-5-10-24(11-6-21)42-33(34,35)36/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,37,39)/b15-7+/t19-,20-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyQNLOCXOIDDPJTR-RHHXFQGYSA-N
XLogP6.18
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 56.18
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'}

Analyze 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 53389715) is 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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)COc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 QNLOCXOIDDPJTR-RHHXFQGYSA-N. The full InChI is InChI=1S/C33H36F3NO8/c1-19-4-14-26-20(2)29(41-30-32(26)25(19)16-17-31(3,43-30)44-45-32)37-28(39)18-40-23-12-8-22(9-13-23)27(38)15-7-21-5-10-24(11-6-21)42-33(34,35)36/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,37,39)/b15-7+/t19-,20-,25+,26+,29+,30-,31+,32-/m1/s1.
What are the key properties of 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 631.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]-N-[(1S,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 53389715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).