2-[4-[(E)-3-phenylprop-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

C32H37NO7 — CID 53391397

IUPAC2-[4-[(E)-3-phenylprop-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/c3ccccc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H37NO7/c1-20-9-15-26-21(2)29(37-30-32(26)25(20)17-18-31(3,38-30)39-40-32)33-28(35)19-36-24-13-11-23(12-14-24)27(34)16-10-22-7-5-4-6-8-22/h4-8,10-14,16,20-21,25-26,29-30H,9,15,17-19H2,1-3H3,(H,33,35)/b16-10+/t20-,21-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyACGLKUUVGWMDJD-FTAYVYRZSA-N
MW547.65 g/mol
LogP5.29
Rot. Bonds7

About 2-[4-[(E)-3-phenylprop-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-phenylprop-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 53391397) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-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-phenylprop-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 CID53391397
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name2-[4-[(E)-3-phenylprop-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/c3ccccc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H37NO7/c1-20-9-15-26-21(2)29(37-30-32(26)25(20)17-18-31(3,38-30)39-40-32)33-28(35)19-36-24-13-11-23(12-14-24)27(34)16-10-22-7-5-4-6-8-22/h4-8,10-14,16,20-21,25-26,29-30H,9,15,17-19H2,1-3H3,(H,33,35)/b16-10+/t20-,21-,25+,26+,29+,30-,31+,32-/m1/s1
InChIKeyACGLKUUVGWMDJD-FTAYVYRZSA-N
XLogP5.29
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.29
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-phenylprop-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-phenylprop-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 53391397) is 2-[4-[(E)-3-phenylprop-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-phenylprop-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-phenylprop-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/c3ccccc3)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-phenylprop-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 ACGLKUUVGWMDJD-FTAYVYRZSA-N. The full InChI is InChI=1S/C32H37NO7/c1-20-9-15-26-21(2)29(37-30-32(26)25(20)17-18-31(3,38-30)39-40-32)33-28(35)19-36-24-13-11-23(12-14-24)27(34)16-10-22-7-5-4-6-8-22/h4-8,10-14,16,20-21,25-26,29-30H,9,15,17-19H2,1-3H3,(H,33,35)/b16-10+/t20-,21-,25+,26+,29+,30-,31+,32-/m1/s1.
What are the key properties of 2-[4-[(E)-3-phenylprop-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-phenylprop-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 547.65 g/mol, XLogP of 5.29, 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-phenylprop-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 53391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).