2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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

C35H43NO9 — CID 171350512

IUPAC2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
InChIInChI=1S/C35H43NO9/c1-21-6-13-28-22(2)32(42-33-35(28)27(21)16-17-34(3,43-33)44-45-35)36-31(38)20-41-19-23-7-9-24(10-8-23)29(37)14-11-25-18-26(39-4)12-15-30(25)40-5/h7-12,14-15,18,21-22,27-28,32-33H,6,13,16-17,19-20H2,1-5H3,(H,36,38)/b14-11+/t21-,22-,27+,28+,32+,33-,34-,35-/m1/s1
InChIKeyVPWXPFFLXPRAQZ-HIPTYLGESA-N
MW621.73 g/mol
LogP5.44
Rot. Bonds10

About 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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 171350512) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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 CID171350512
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC Name2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
InChIInChI=1S/C35H43NO9/c1-21-6-13-28-22(2)32(42-33-35(28)27(21)16-17-34(3,43-33)44-45-35)36-31(38)20-41-19-23-7-9-24(10-8-23)29(37)14-11-25-18-26(39-4)12-15-30(25)40-5/h7-12,14-15,18,21-22,27-28,32-33H,6,13,16-17,19-20H2,1-5H3,(H,36,38)/b14-11+/t21-,22-,27+,28+,32+,33-,34-,35-/m1/s1
InChIKeyVPWXPFFLXPRAQZ-HIPTYLGESA-N
XLogP5.44
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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 171350512) is 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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 COc1ccc(OC)c(/C=C/C(=O)c2ccc(COCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1.
What is the InChIKey of 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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 VPWXPFFLXPRAQZ-HIPTYLGESA-N. The full InChI is InChI=1S/C35H43NO9/c1-21-6-13-28-22(2)32(42-33-35(28)27(21)16-17-34(3,43-33)44-45-35)36-31(38)20-41-19-23-7-9-24(10-8-23)29(37)14-11-25-18-26(39-4)12-15-30(25)40-5/h7-12,14-15,18,21-22,27-28,32-33H,6,13,16-17,19-20H2,1-5H3,(H,36,38)/b14-11+/t21-,22-,27+,28+,32+,33-,34-,35-/m1/s1.
What are the key properties of 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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 621.73 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(2,5-dimethoxyphenyl)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 171350512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).