(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide

C13H17NO4 — CID 23864545

IUPAC(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
SMILESO=C(/C=C/CCC[C@@H](O)c1ccc(O)cc1)NO
InChIInChI=1S/C13H17NO4/c15-11-8-6-10(7-9-11)12(16)4-2-1-3-5-13(17)14-18/h3,5-9,12,15-16,18H,1-2,4H2,(H,14,17)/b5-3+/t12-/m1/s1
InChIKeyZJJDBHQNNGKZEZ-OGOUPESXSA-N
MW251.28 g/mol
LogP1.66
Rot. Bonds6

About (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide

(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide (PubChem CID 23864545) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide.

Molecular Properties

Compound Name(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
PubChem CID23864545
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
SMILESO=C(/C=C/CCC[C@@H](O)c1ccc(O)cc1)NO
InChIInChI=1S/C13H17NO4/c15-11-8-6-10(7-9-11)12(16)4-2-1-3-5-13(17)14-18/h3,5-9,12,15-16,18H,1-2,4H2,(H,14,17)/b5-3+/t12-/m1/s1
InChIKeyZJJDBHQNNGKZEZ-OGOUPESXSA-N
XLogP1.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide?
The IUPAC name of (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide (CID 23864545) is (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide.
What is the SMILES notation for (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide?
The canonical SMILES for (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide is O=C(/C=C/CCC[C@@H](O)c1ccc(O)cc1)NO.
What is the InChIKey of (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide?
The InChIKey is ZJJDBHQNNGKZEZ-OGOUPESXSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-8-6-10(7-9-11)12(16)4-2-1-3-5-13(17)14-18/h3,5-9,12,15-16,18H,1-2,4H2,(H,14,17)/b5-3+/t12-/m1/s1.
What are the key properties of (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide?
(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide has a molecular weight of 251.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide is sourced from PubChem (CID 23864545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).