(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide

C20H20N2O6 — CID 11617912

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C20H20N2O6/c23-15-5-1-13(11-17(15)25)3-7-19(27)21-9-10-22-20(28)8-4-14-2-6-16(24)18(26)12-14/h1-8,11-12,23-26H,9-10H2,(H,21,27)(H,22,28)/b7-3+,8-4+
InChIKeyVJLSIUOXDXYWQL-FCXRPNKRSA-N
MW384.39 g/mol
LogP1.47
Rot. Bonds7

About (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide (PubChem CID 11617912) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
PubChem CID11617912
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C20H20N2O6/c23-15-5-1-13(11-17(15)25)3-7-19(27)21-9-10-22-20(28)8-4-14-2-6-16(24)18(26)12-14/h1-8,11-12,23-26H,9-10H2,(H,21,27)(H,22,28)/b7-3+,8-4+
InChIKeyVJLSIUOXDXYWQL-FCXRPNKRSA-N
XLogP1.47
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide (CID 11617912) is (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCCNC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide?
The InChIKey is VJLSIUOXDXYWQL-FCXRPNKRSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-15-5-1-13(11-17(15)25)3-7-19(27)21-9-10-22-20(28)8-4-14-2-6-16(24)18(26)12-14/h1-8,11-12,23-26H,9-10H2,(H,21,27)(H,22,28)/b7-3+,8-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide has a molecular weight of 384.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 11617912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).