(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide

C22H22N2O3 — CID 11595687

IUPAC(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H22N2O3/c23-16-19(11-6-10-18-12-13-20(25)21(26)15-18)22(27)24-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15,25-26H,4-5,9,14H2,(H,24,27)/b10-6+,19-11+
InChIKeyVQHGOYMPTSQCJG-ABILJCPISA-N
MW362.43 g/mol
LogP3.70
Rot. Bonds8

About (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide

(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide (PubChem CID 11595687) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
PubChem CID11595687
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H22N2O3/c23-16-19(11-6-10-18-12-13-20(25)21(26)15-18)22(27)24-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15,25-26H,4-5,9,14H2,(H,24,27)/b10-6+,19-11+
InChIKeyVQHGOYMPTSQCJG-ABILJCPISA-N
XLogP3.70
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(2E,4E)-2-cyano-5-(4-hydroxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide;ethane
CID 143111852
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate
CID 72623268
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 59987138

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide (CID 11595687) is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide is N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide?
The InChIKey is VQHGOYMPTSQCJG-ABILJCPISA-N. The full InChI is InChI=1S/C22H22N2O3/c23-16-19(11-6-10-18-12-13-20(25)21(26)15-18)22(27)24-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15,25-26H,4-5,9,14H2,(H,24,27)/b10-6+,19-11+.
What are the key properties of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide?
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide has a molecular weight of 362.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 11595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).