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

C17H17NO5 — CID 10171904

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-6,9-10,19-22H,7-8H2,(H,18,23)/b6-3+
InChIKeyFSMGGLPUXCKRGT-ZZXKWVIFSA-N
MW315.33 g/mol
LogP1.88
Rot. Bonds5

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

(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 10171904) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
PubChem CID10171904
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-6,9-10,19-22H,7-8H2,(H,18,23)/b6-3+
InChIKeyFSMGGLPUXCKRGT-ZZXKWVIFSA-N
XLogP1.88
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (CID 10171904) is (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is FSMGGLPUXCKRGT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H17NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-6,9-10,19-22H,7-8H2,(H,18,23)/b6-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 315.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 10171904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).