(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

C36H46N2O4 — CID 22609542

IUPAC(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
SMILESCOc1cc(C(C)(C)C)ccc1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2ccc(C(C)(C)C)cc2OC)CC1
InChIInChI=1S/C36H46N2O4/c1-35(2,3)29-19-17-27(31(25-29)41-7)13-9-11-15-33(39)37-21-23-38(24-22-37)34(40)16-12-10-14-28-18-20-30(36(4,5)6)26-32(28)42-8/h9-20,25-26H,21-24H2,1-8H3/b13-9+,14-10+,15-11+,16-12+
InChIKeyPQLQNQOBIAIYDG-KUWVSJDVSA-N
MW570.77 g/mol
LogP6.81
Rot. Bonds8

About (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

(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 (PubChem CID 22609542) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22609542
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name(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
SMILESCOc1cc(C(C)(C)C)ccc1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2ccc(C(C)(C)C)cc2OC)CC1
InChIInChI=1S/C36H46N2O4/c1-35(2,3)29-19-17-27(31(25-29)41-7)13-9-11-15-33(39)37-21-23-38(24-22-37)34(40)16-12-10-14-28-18-20-30(36(4,5)6)26-32(28)42-8/h9-20,25-26H,21-24H2,1-8H3/b13-9+,14-10+,15-11+,16-12+
InChIKeyPQLQNQOBIAIYDG-KUWVSJDVSA-N
XLogP6.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
CID 54234424
(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
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557
(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55341587
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(C)(C)C)ccc1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2ccc(C(C)(C)C)cc2OC)CC1.
What is the InChIKey of (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?
The InChIKey is PQLQNQOBIAIYDG-KUWVSJDVSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-35(2,3)29-19-17-27(31(25-29)41-7)13-9-11-15-33(39)37-21-23-38(24-22-37)34(40)16-12-10-14-28-18-20-30(36(4,5)6)26-32(28)42-8/h9-20,25-26H,21-24H2,1-8H3/b13-9+,14-10+,15-11+,16-12+.
What are the key properties of (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?
(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 has a molecular weight of 570.77 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22609542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).