3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide

C16H15NO6 — CID 54121370

IUPAC3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(O)c1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H15NO6/c18-11-4-1-9(7-13(11)20)2-6-14(21)17-8-10-3-5-12(19)16(23)15(10)22/h1-7,18-20,22-23H,8H2,(H,17,21)
InChIKeyNNXJYERLMOUIRH-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.54
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide

3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide (PubChem CID 54121370) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
PubChem CID54121370
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(O)c(O)c1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H15NO6/c18-11-4-1-9(7-13(11)20)2-6-14(21)17-8-10-3-5-12(19)16(23)15(10)22/h1-7,18-20,22-23H,8H2,(H,17,21)
InChIKeyNNXJYERLMOUIRH-UHFFFAOYSA-N
XLogP1.54
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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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Related Compounds

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate
CID 91285706
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide
CID 135926276
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide (CID 54121370) is 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide is O=C(C=Cc1ccc(O)c(O)c1)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide?
The InChIKey is NNXJYERLMOUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-11-4-1-9(7-13(11)20)2-6-14(21)17-8-10-3-5-12(19)16(23)15(10)22/h1-7,18-20,22-23H,8H2,(H,17,21).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide?
3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide has a molecular weight of 317.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 54121370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).