2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide

C33H37ClFNO7 — CID 171343943

IUPAC2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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/c3ccc(Cl)cc3F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H37ClFNO7/c1-19-4-12-26-20(2)30(40-31-33(26)25(19)14-15-32(3,41-31)42-43-33)36-29(38)18-39-17-21-5-7-23(8-6-21)28(37)13-10-22-9-11-24(34)16-27(22)35/h5-11,13,16,19-20,25-26,30-31H,4,12,14-15,17-18H2,1-3H3,(H,36,38)/b13-10+/t19-,20-,25+,26+,30-,31-,32-,33-/m1/s1
InChIKeyQKRZTHAJPLWROQ-WUXJKEPLSA-N
MW614.11 g/mol
LogP6.22
Rot. Bonds8

About 2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (PubChem CID 171343943) has the molecular formula C33H37ClFNO7 and a molecular weight of 614.11 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide
PubChem CID171343943
Molecular FormulaC33H37ClFNO7
Molecular Weight614.11 g/mol
Exact Mass613.22
IUPAC Name2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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/c3ccc(Cl)cc3F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H37ClFNO7/c1-19-4-12-26-20(2)30(40-31-33(26)25(19)14-15-32(3,41-31)42-43-33)36-29(38)18-39-17-21-5-7-23(8-6-21)28(37)13-10-22-9-11-24(34)16-27(22)35/h5-11,13,16,19-20,25-26,30-31H,4,12,14-15,17-18H2,1-3H3,(H,36,38)/b13-10+/t19-,20-,25+,26+,30-,31-,32-,33-/m1/s1
InChIKeyQKRZTHAJPLWROQ-WUXJKEPLSA-N
XLogP6.22
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 56.22
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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetamide (CID 171343943) is 2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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/c3ccc(Cl)cc3F)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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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 QKRZTHAJPLWROQ-WUXJKEPLSA-N. The full InChI is InChI=1S/C33H37ClFNO7/c1-19-4-12-26-20(2)30(40-31-33(26)25(19)14-15-32(3,41-31)42-43-33)36-29(38)18-39-17-21-5-7-23(8-6-21)28(37)13-10-22-9-11-24(34)16-27(22)35/h5-11,13,16,19-20,25-26,30-31H,4,12,14-15,17-18H2,1-3H3,(H,36,38)/b13-10+/t19-,20-,25+,26+,30-,31-,32-,33-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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 614.11 g/mol, XLogP of 6.22, 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-(4-chloro-2-fluorophenyl)prop-2-enoyl]phenyl]methoxy]-N-[(1R,4S,5R,8S,9R,10R,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 171343943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).