(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

C24H20N4O6 — CID 5329268

IUPAC(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H20N4O6/c25-13-17(9-15-1-3-19(29)21(31)11-15)23(33)27-5-7-28(8-6-27)24(34)18(14-26)10-16-2-4-20(30)22(32)12-16/h1-4,9-12,29-32H,5-8H2/b17-9+,18-10+
InChIKeyLGNJLNMJHWXSGQ-BEQMOXJMSA-N
MW460.45 g/mol
LogP1.69
Rot. Bonds4

About (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 5329268) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID5329268
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H20N4O6/c25-13-17(9-15-1-3-19(29)21(31)11-15)23(33)27-5-7-28(8-6-27)24(34)18(14-26)10-16-2-4-20(30)22(32)12-16/h1-4,9-12,29-32H,5-8H2/b17-9+,18-10+
InChIKeyLGNJLNMJHWXSGQ-BEQMOXJMSA-N
XLogP1.69
TPSA169.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (CID 5329268) is (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is LGNJLNMJHWXSGQ-BEQMOXJMSA-N. The full InChI is InChI=1S/C24H20N4O6/c25-13-17(9-15-1-3-19(29)21(31)11-15)23(33)27-5-7-28(8-6-27)24(34)18(14-26)10-16-2-4-20(30)22(32)12-16/h1-4,9-12,29-32H,5-8H2/b17-9+,18-10+.
What are the key properties of (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
(E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 460.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5329268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).