(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one

C33H40N2O8 — CID 15546354

IUPAC(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
SMILESCOc1cc(OC)c(/C=C/C=C/C(=O)N2CCCN(C(=O)/C=C/C=C/c3c(OC)cc(OC)cc3OC)CC2)c(OC)c1
InChIInChI=1S/C33H40N2O8/c1-38-24-20-28(40-3)26(29(21-24)41-4)12-7-9-14-32(36)34-16-11-17-35(19-18-34)33(37)15-10-8-13-27-30(42-5)22-25(39-2)23-31(27)43-6/h7-10,12-15,20-23H,11,16-19H2,1-6H3/b12-7+,13-8+,14-9+,15-10+
InChIKeyIANKKRUWBTZQGH-HJAKVRDMSA-N
MW592.69 g/mol
LogP4.64
Rot. Bonds12

About (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one (PubChem CID 15546354) has the molecular formula C33H40N2O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
PubChem CID15546354
Molecular FormulaC33H40N2O8
Molecular Weight592.69 g/mol
Exact Mass592.28
IUPAC Name(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
SMILESCOc1cc(OC)c(/C=C/C=C/C(=O)N2CCCN(C(=O)/C=C/C=C/c3c(OC)cc(OC)cc3OC)CC2)c(OC)c1
InChIInChI=1S/C33H40N2O8/c1-38-24-20-28(40-3)26(29(21-24)41-4)12-7-9-14-32(36)34-16-11-17-35(19-18-34)33(37)15-10-8-13-27-30(42-5)22-25(39-2)23-31(27)43-6/h7-10,12-15,20-23H,11,16-19H2,1-6H3/b12-7+,13-8+,14-9+,15-10+
InChIKeyIANKKRUWBTZQGH-HJAKVRDMSA-N
XLogP4.64
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)-1-[4-[(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 22609542
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
CID 54234424
(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 142647390
(2E,4E)-5-(4-methoxyphenyl)-1-(4-propanoylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551801
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one (CID 15546354) is (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one is COc1cc(OC)c(/C=C/C=C/C(=O)N2CCCN(C(=O)/C=C/C=C/c3c(OC)cc(OC)cc3OC)CC2)c(OC)c1.
What is the InChIKey of (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
The InChIKey is IANKKRUWBTZQGH-HJAKVRDMSA-N. The full InChI is InChI=1S/C33H40N2O8/c1-38-24-20-28(40-3)26(29(21-24)41-4)12-7-9-14-32(36)34-16-11-17-35(19-18-34)33(37)15-10-8-13-27-30(42-5)22-25(39-2)23-31(27)43-6/h7-10,12-15,20-23H,11,16-19H2,1-6H3/b12-7+,13-8+,14-9+,15-10+.
What are the key properties of (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one?
(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one has a molecular weight of 592.69 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 15546354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).