[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate

C17H20N2O4 — CID 146567308

IUPAC[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate
SMILESCOc1cccc(/C=C/C=C/C(=O)OC(=O)N2CCNCC2)c1
InChIInChI=1S/C17H20N2O4/c1-22-15-7-4-6-14(13-15)5-2-3-8-16(20)23-17(21)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3/b5-2+,8-3+
InChIKeyLUAOCEBCQRNCIR-QKVOYMTASA-N
MW316.36 g/mol
LogP1.83
Rot. Bonds4

About [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate

[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate (PubChem CID 146567308) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate
PubChem CID146567308
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate
SMILESCOc1cccc(/C=C/C=C/C(=O)OC(=O)N2CCNCC2)c1
InChIInChI=1S/C17H20N2O4/c1-22-15-7-4-6-14(13-15)5-2-3-8-16(20)23-17(21)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3/b5-2+,8-3+
InChIKeyLUAOCEBCQRNCIR-QKVOYMTASA-N
XLogP1.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate?
The IUPAC name of [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate (CID 146567308) is [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate.
What is the SMILES notation for [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate?
The canonical SMILES for [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate is COc1cccc(/C=C/C=C/C(=O)OC(=O)N2CCNCC2)c1.
What is the InChIKey of [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate?
The InChIKey is LUAOCEBCQRNCIR-QKVOYMTASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-15-7-4-6-14(13-15)5-2-3-8-16(20)23-17(21)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3/b5-2+,8-3+.
What are the key properties of [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate?
[(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(3-methoxyphenyl)penta-2,4-dienoyl] piperazine-1-carboxylate is sourced from PubChem (CID 146567308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).