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

C32H35F2NO7 — CID 53390190

IUPAC2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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(F)c(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/C32H35F2NO7/c1-18-4-11-24-19(2)29(39-30-32(24)23(18)14-15-31(3,40-30)41-42-32)35-28(37)17-38-22-9-7-21(8-10-22)27(36)13-6-20-5-12-25(33)26(34)16-20/h5-10,12-13,16,18-19,23-24,29-30H,4,11,14-15,17H2,1-3H3,(H,35,37)/b13-6+/t18-,19-,23+,24+,29-,30-,31+,32-/m1/s1
InChIKeyIDYQKLLAEHOTLL-VRLDTQJUSA-N
MW583.63 g/mol
LogP5.56
Rot. Bonds7

About 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (PubChem CID 53390190) has the molecular formula C32H35F2NO7 and a molecular weight of 583.63 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
PubChem CID53390190
Molecular FormulaC32H35F2NO7
Molecular Weight583.63 g/mol
Exact Mass583.24
IUPAC Name2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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(F)c(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/C32H35F2NO7/c1-18-4-11-24-19(2)29(39-30-32(24)23(18)14-15-31(3,40-30)41-42-32)35-28(37)17-38-22-9-7-21(8-10-22)27(36)13-6-20-5-12-25(33)26(34)16-20/h5-10,12-13,16,18-19,23-24,29-30H,4,11,14-15,17H2,1-3H3,(H,35,37)/b13-6+/t18-,19-,23+,24+,29-,30-,31+,32-/m1/s1
InChIKeyIDYQKLLAEHOTLL-VRLDTQJUSA-N
XLogP5.56
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (CID 53390190) is 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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(F)c(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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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 IDYQKLLAEHOTLL-VRLDTQJUSA-N. The full InChI is InChI=1S/C32H35F2NO7/c1-18-4-11-24-19(2)29(39-30-32(24)23(18)14-15-31(3,40-30)41-42-32)35-28(37)17-38-22-9-7-21(8-10-22)27(36)13-6-20-5-12-25(33)26(34)16-20/h5-10,12-13,16,18-19,23-24,29-30H,4,11,14-15,17H2,1-3H3,(H,35,37)/b13-6+/t18-,19-,23+,24+,29-,30-,31+,32-/m1/s1.
What are the key properties of 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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 583.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N-[(1S,4S,5R,8S,9R,10R,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 53390190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).