(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide

C32H36N2O6 — CID 169425989

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
SMILESCCCC/C(=C\c1ccc(O)c(O)c1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C32H36N2O6/c1-3-4-10-25(19-24-13-16-28(35)29(36)21-24)31(38)34-27(20-23-8-6-5-7-9-23)30(37)32(39)33-18-17-22-11-14-26(40-2)15-12-22/h5-9,11-16,19,21,27,35-36H,3-4,10,17-18,20H2,1-2H3,(H,33,39)(H,34,38)/b25-19+
InChIKeyKZNMRYDLAALRKX-NCELDCMTSA-N
MW544.65 g/mol
LogP4.34
Rot. Bonds14

About (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide (PubChem CID 169425989) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
PubChem CID169425989
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
SMILESCCCC/C(=C\c1ccc(O)c(O)c1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C32H36N2O6/c1-3-4-10-25(19-24-13-16-28(35)29(36)21-24)31(38)34-27(20-23-8-6-5-7-9-23)30(37)32(39)33-18-17-22-11-14-26(40-2)15-12-22/h5-9,11-16,19,21,27,35-36H,3-4,10,17-18,20H2,1-2H3,(H,33,39)(H,34,38)/b25-19+
InChIKeyKZNMRYDLAALRKX-NCELDCMTSA-N
XLogP4.34
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.34
H-Bond Donors ≤ 54
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': 'diketo_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 (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide (CID 169425989) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide is CCCC/C(=C\c1ccc(O)c(O)c1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide?
The InChIKey is KZNMRYDLAALRKX-NCELDCMTSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-3-4-10-25(19-24-13-16-28(35)29(36)21-24)31(38)34-27(20-23-8-6-5-7-9-23)30(37)32(39)33-18-17-22-11-14-26(40-2)15-12-22/h5-9,11-16,19,21,27,35-36H,3-4,10,17-18,20H2,1-2H3,(H,33,39)(H,34,38)/b25-19+.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide has a molecular weight of 544.65 g/mol, XLogP of 4.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide is sourced from PubChem (CID 169425989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).