3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C18H19NO4 — CID 76788614

IUPAC3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(CO)c1)NCCc1ccc(O)cc1
InChIInChI=1S/C18H19NO4/c20-12-15-11-14(3-7-17(15)22)4-8-18(23)19-10-9-13-1-5-16(21)6-2-13/h1-8,11,20-22H,9-10,12H2,(H,19,23)
InChIKeyZIVGEVXFGYAGOR-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.96
Rot. Bonds6

About 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 76788614) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID76788614
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(CO)c1)NCCc1ccc(O)cc1
InChIInChI=1S/C18H19NO4/c20-12-15-11-14(3-7-17(15)22)4-8-18(23)19-10-9-13-1-5-16(21)6-2-13/h1-8,11,20-22H,9-10,12H2,(H,19,23)
InChIKeyZIVGEVXFGYAGOR-UHFFFAOYSA-N
XLogP1.96
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxy-3-pent-4-enoxyphenyl)prop-2-enamide
CID 54499503
(E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5458878
(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 71524305
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 39384361

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 76788614) is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(O)c(CO)c1)NCCc1ccc(O)cc1.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ZIVGEVXFGYAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-12-15-11-14(3-7-17(15)22)4-8-18(23)19-10-9-13-1-5-16(21)6-2-13/h1-8,11,20-22H,9-10,12H2,(H,19,23).
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 313.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 76788614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).