2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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

C32H36FNO7 — CID 53493968

IUPAC2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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)COc2ccc(C(=O)/C=C/c3ccc(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/C32H36FNO7/c1-19-4-14-26-20(2)29(38-30-32(26)25(19)16-17-31(3,39-30)40-41-32)34-28(36)18-37-24-12-8-22(9-13-24)27(35)15-7-21-5-10-23(33)11-6-21/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,34,36)/b15-7+/t19-,20-,25+,26+,29+,30-,31-,32-/m1/s1
InChIKeyBDBYRHQEQKKICY-CLJMHFLBSA-N
MW565.64 g/mol
LogP5.42
Rot. Bonds7

About 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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 53493968) has the molecular formula C32H36FNO7 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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 CID53493968
Molecular FormulaC32H36FNO7
Molecular Weight565.64 g/mol
Exact Mass565.25
IUPAC Name2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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)COc2ccc(C(=O)/C=C/c3ccc(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/C32H36FNO7/c1-19-4-14-26-20(2)29(38-30-32(26)25(19)16-17-31(3,39-30)40-41-32)34-28(36)18-37-24-12-8-22(9-13-24)27(35)15-7-21-5-10-23(33)11-6-21/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,34,36)/b15-7+/t19-,20-,25+,26+,29+,30-,31-,32-/m1/s1
InChIKeyBDBYRHQEQKKICY-CLJMHFLBSA-N
XLogP5.42
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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 53493968) is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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)COc2ccc(C(=O)/C=C/c3ccc(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-fluorophenyl)prop-2-enoyl]phenoxy]-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 BDBYRHQEQKKICY-CLJMHFLBSA-N. The full InChI is InChI=1S/C32H36FNO7/c1-19-4-14-26-20(2)29(38-30-32(26)25(19)16-17-31(3,39-30)40-41-32)34-28(36)18-37-24-12-8-22(9-13-24)27(35)15-7-21-5-10-23(33)11-6-21/h5-13,15,19-20,25-26,29-30H,4,14,16-18H2,1-3H3,(H,34,36)/b15-7+/t19-,20-,25+,26+,29+,30-,31-,32-/m1/s1.
What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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 565.64 g/mol, XLogP of 5.42, 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-(4-fluorophenyl)prop-2-enoyl]phenoxy]-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 53493968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).