2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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

C34H41NO9 — CID 56651071

IUPAC2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(OCC(=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/C34H41NO9/c1-20-6-13-27-21(2)31(41-32-34(27)26(20)16-17-33(3,42-32)43-44-34)35-30(37)19-40-24-10-7-22(8-11-24)28(36)14-9-23-18-25(38-4)12-15-29(23)39-5/h7-12,14-15,18,20-21,26-27,31-32H,6,13,16-17,19H2,1-5H3,(H,35,37)/b14-9+/t20-,21-,26+,27+,31-,32-,33-,34-/m1/s1
InChIKeyYQPNNEKVPCAPSO-SMRGEOHZSA-N
MW607.70 g/mol
LogP5.30
Rot. Bonds9

About 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 56651071) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 CID56651071
Molecular FormulaC34H41NO9
Molecular Weight607.70 g/mol
Exact Mass607.28
IUPAC Name2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(OCC(=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/C34H41NO9/c1-20-6-13-27-21(2)31(41-32-34(27)26(20)16-17-33(3,42-32)43-44-34)35-30(37)19-40-24-10-7-22(8-11-24)28(36)14-9-23-18-25(38-4)12-15-29(23)39-5/h7-12,14-15,18,20-21,26-27,31-32H,6,13,16-17,19H2,1-5H3,(H,35,37)/b14-9+/t20-,21-,26+,27+,31-,32-,33-,34-/m1/s1
InChIKeyYQPNNEKVPCAPSO-SMRGEOHZSA-N
XLogP5.30
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 55.30
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'}

Analyze 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 56651071) is 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 COc1ccc(OC)c(/C=C/C(=O)c2ccc(OCC(=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]phenoxy]-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 YQPNNEKVPCAPSO-SMRGEOHZSA-N. The full InChI is InChI=1S/C34H41NO9/c1-20-6-13-27-21(2)31(41-32-34(27)26(20)16-17-33(3,42-32)43-44-34)35-30(37)19-40-24-10-7-22(8-11-24)28(36)14-9-23-18-25(38-4)12-15-29(23)39-5/h7-12,14-15,18,20-21,26-27,31-32H,6,13,16-17,19H2,1-5H3,(H,35,37)/b14-9+/t20-,21-,26+,27+,31-,32-,33-,34-/m1/s1.
What are the key properties of 2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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-(2,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]-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 607.70 g/mol, XLogP of 5.30, 9 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]phenoxy]-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 56651071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).