2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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

C33H37Cl2NO7 — CID 171342869

IUPAC2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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(=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/C33H37Cl2NO7/c1-19-7-13-25-20(2)30(40-31-33(25)24(19)15-16-32(3,41-31)42-43-33)36-29(38)18-39-17-21-8-10-22(11-9-21)28(37)14-12-23-26(34)5-4-6-27(23)35/h4-6,8-12,14,19-20,24-25,30-31H,7,13,15-18H2,1-3H3,(H,36,38)/b14-12+/t19-,20-,24+,25+,30+,31-,32-,33-/m1/s1
InChIKeyHFIGFFJJCNZVMQ-HOTIQTTMSA-N
MW630.57 g/mol
LogP6.73
Rot. Bonds8

About 2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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 171342869) has the molecular formula C33H37Cl2NO7 and a molecular weight of 630.57 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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 CID171342869
Molecular FormulaC33H37Cl2NO7
Molecular Weight630.57 g/mol
Exact Mass629.19
IUPAC Name2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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(=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/C33H37Cl2NO7/c1-19-7-13-25-20(2)30(40-31-33(25)24(19)15-16-32(3,41-31)42-43-33)36-29(38)18-39-17-21-8-10-22(11-9-21)28(37)14-12-23-26(34)5-4-6-27(23)35/h4-6,8-12,14,19-20,24-25,30-31H,7,13,15-18H2,1-3H3,(H,36,38)/b14-12+/t19-,20-,24+,25+,30+,31-,32-,33-/m1/s1
InChIKeyHFIGFFJJCNZVMQ-HOTIQTTMSA-N
XLogP6.73
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 56.73
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-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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 171342869) is 2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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(=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]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 HFIGFFJJCNZVMQ-HOTIQTTMSA-N. The full InChI is InChI=1S/C33H37Cl2NO7/c1-19-7-13-25-20(2)30(40-31-33(25)24(19)15-16-32(3,41-31)42-43-33)36-29(38)18-39-17-21-8-10-22(11-9-21)28(37)14-12-23-26(34)5-4-6-27(23)35/h4-6,8-12,14,19-20,24-25,30-31H,7,13,15-18H2,1-3H3,(H,36,38)/b14-12+/t19-,20-,24+,25+,30+,31-,32-,33-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]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-(2,6-dichlorophenyl)prop-2-enoyl]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 630.57 g/mol, XLogP of 6.73, 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-(2,6-dichlorophenyl)prop-2-enoyl]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 171342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).