2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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

C33H38ClNO7 — CID 171348242

IUPAC2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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=C/C(=O)c3cccc(Cl)c3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H38ClNO7/c1-20-7-13-27-21(2)30(39-31-33(27)26(20)15-16-32(3,40-31)41-42-33)35-29(37)19-38-18-23-10-8-22(9-11-23)12-14-28(36)24-5-4-6-25(34)17-24/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,35,37)/b14-12+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1
InChIKeyLEGLJYTZSJLVLE-OHNGNTTNSA-N
MW596.12 g/mol
LogP6.08
Rot. Bonds8

About 2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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 171348242) has the molecular formula C33H38ClNO7 and a molecular weight of 596.12 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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 CID171348242
Molecular FormulaC33H38ClNO7
Molecular Weight596.12 g/mol
Exact Mass595.23
IUPAC Name2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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=C/C(=O)c3cccc(Cl)c3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H38ClNO7/c1-20-7-13-27-21(2)30(39-31-33(27)26(20)15-16-32(3,40-31)41-42-33)35-29(37)19-38-18-23-10-8-22(9-11-23)12-14-28(36)24-5-4-6-25(34)17-24/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,35,37)/b14-12+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1
InChIKeyLEGLJYTZSJLVLE-OHNGNTTNSA-N
XLogP6.08
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 56.08
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-chlorophenyl)-3-oxoprop-1-enyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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 171348242) is 2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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=C/C(=O)c3cccc(Cl)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-chlorophenyl)-3-oxoprop-1-enyl]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 LEGLJYTZSJLVLE-OHNGNTTNSA-N. The full InChI is InChI=1S/C33H38ClNO7/c1-20-7-13-27-21(2)30(39-31-33(27)26(20)15-16-32(3,40-31)41-42-33)35-29(37)19-38-18-23-10-8-22(9-11-23)12-14-28(36)24-5-4-6-25(34)17-24/h4-6,8-12,14,17,20-21,26-27,30-31H,7,13,15-16,18-19H2,1-3H3,(H,35,37)/b14-12+/t20-,21-,26+,27+,30+,31-,32-,33-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]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-chlorophenyl)-3-oxoprop-1-enyl]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 596.12 g/mol, XLogP of 6.08, 8 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-chlorophenyl)-3-oxoprop-1-enyl]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 171348242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).