(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide

C37H36N2O6 — CID 158517150

IUPAC(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C/C(=O)NCc2ccccc2)ccc1O.O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIInChI=1S/C19H19NO3.C18H17NO3/c1-23-18-13-15(11-12-17(18)21)7-5-6-10-19(22)20-14-16-8-3-2-4-9-16;20-16-11-10-14(12-17(16)21)6-4-5-9-18(22)19-13-15-7-2-1-3-8-15/h2-13,21H,14H2,1H3,(H,20,22);1-12,20-21H,13H2,(H,19,22)/b7-5+,10-6+;6-4+,9-5+
InChIKeyHLTQJDLOGRWEGA-QRWTWCOASA-N
MW604.70 g/mol
LogP6.27
Rot. Bonds11

About (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide

(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide (PubChem CID 158517150) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
PubChem CID158517150
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C/C(=O)NCc2ccccc2)ccc1O.O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIInChI=1S/C19H19NO3.C18H17NO3/c1-23-18-13-15(11-12-17(18)21)7-5-6-10-19(22)20-14-16-8-3-2-4-9-16;20-16-11-10-14(12-17(16)21)6-4-5-9-18(22)19-13-15-7-2-1-3-8-15/h2-13,21H,14H2,1H3,(H,20,22);1-12,20-21H,13H2,(H,19,22)/b7-5+,10-6+;6-4+,9-5+
InChIKeyHLTQJDLOGRWEGA-QRWTWCOASA-N
XLogP6.27
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide with MolForge

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Related Compounds

(2E,4E)-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11617070
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide (CID 158517150) is (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide is COc1cc(/C=C/C=C/C(=O)NCc2ccccc2)ccc1O.O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCc1ccccc1.
What is the InChIKey of (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The InChIKey is HLTQJDLOGRWEGA-QRWTWCOASA-N. The full InChI is InChI=1S/C19H19NO3.C18H17NO3/c1-23-18-13-15(11-12-17(18)21)7-5-6-10-19(22)20-14-16-8-3-2-4-9-16;20-16-11-10-14(12-17(16)21)6-4-5-9-18(22)19-13-15-7-2-1-3-8-15/h2-13,21H,14H2,1H3,(H,20,22);1-12,20-21H,13H2,(H,19,22)/b7-5+,10-6+;6-4+,9-5+.
What are the key properties of (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide has a molecular weight of 604.70 g/mol, XLogP of 6.27, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 158517150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).