2-[4-[(E)-3-(2,6-dichlorophenyl)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

C32H35Cl2NO7 — CID 53494095

IUPAC2-[4-[(E)-3-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H35Cl2NO7/c1-18-7-13-24-19(2)29(39-30-32(24)23(18)15-16-31(3,40-30)41-42-32)35-28(37)17-38-21-10-8-20(9-11-21)27(36)14-12-22-25(33)5-4-6-26(22)34/h4-6,8-12,14,18-19,23-24,29-30H,7,13,15-17H2,1-3H3,(H,35,37)/b14-12+/t18-,19-,23+,24+,29+,30-,31-,32-/m1/s1
InChIKeyVTAGYHRREYLOEN-GGGGASAUSA-N
MW616.54 g/mol
LogP6.59
Rot. Bonds7

About 2-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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 53494095) has the molecular formula C32H35Cl2NO7 and a molecular weight of 616.54 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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 CID53494095
Molecular FormulaC32H35Cl2NO7
Molecular Weight616.54 g/mol
Exact Mass615.18
IUPAC Name2-[4-[(E)-3-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H35Cl2NO7/c1-18-7-13-24-19(2)29(39-30-32(24)23(18)15-16-31(3,40-30)41-42-32)35-28(37)17-38-21-10-8-20(9-11-21)27(36)14-12-22-25(33)5-4-6-26(22)34/h4-6,8-12,14,18-19,23-24,29-30H,7,13,15-17H2,1-3H3,(H,35,37)/b14-12+/t18-,19-,23+,24+,29+,30-,31-,32-/m1/s1
InChIKeyVTAGYHRREYLOEN-GGGGASAUSA-N
XLogP6.59
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 56.59
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-(2,6-dichlorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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 53494095) is 2-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)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-(2,6-dichlorophenyl)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 VTAGYHRREYLOEN-GGGGASAUSA-N. The full InChI is InChI=1S/C32H35Cl2NO7/c1-18-7-13-24-19(2)29(39-30-32(24)23(18)15-16-31(3,40-30)41-42-32)35-28(37)17-38-21-10-8-20(9-11-21)27(36)14-12-22-25(33)5-4-6-26(22)34/h4-6,8-12,14,18-19,23-24,29-30H,7,13,15-17H2,1-3H3,(H,35,37)/b14-12+/t18-,19-,23+,24+,29+,30-,31-,32-/m1/s1.
What are the key properties of 2-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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 616.54 g/mol, XLogP of 6.59, 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-(2,6-dichlorophenyl)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 53494095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).