(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide

C16H15NO4 — CID 46861776

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO4/c1-21-13-6-4-12(5-7-13)17-16(20)9-3-11-2-8-14(18)15(19)10-11/h2-10,18-19H,1H3,(H,17,20)/b9-3+
InChIKeyMGXQKQSEWXXTPE-YCRREMRBSA-N
MW285.30 g/mol
LogP2.76
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 46861776) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID46861776
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO4/c1-21-13-6-4-12(5-7-13)17-16(20)9-3-11-2-8-14(18)15(19)10-11/h2-10,18-19H,1H3,(H,17,20)/b9-3+
InChIKeyMGXQKQSEWXXTPE-YCRREMRBSA-N
XLogP2.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

Avenanthramide B
CID 10087955
AG 494
CID 5328771
Avenanthramide E
CID 10245047
N-[4-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
CID 44450061
N-[2-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
CID 44450092
N-[3-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
CID 44450093
N-(Cinnamoyl)-4-methoxyaniline
CID 690965
2-Hydroxy-6-methoxyquinoline
CID 228268
6-Methoxyquinoline-2,4-diol
CID 54677702
(2E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 729722
2-[4-(4-Hexyl-2-hydroxyphenoxy)anilino]-2-oxoacetic acid
CID 44450056
4-[4-(Benzyloxy)anilino]-4-oxobut-2-enoic acid
CID 711768

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide (CID 46861776) is (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MGXQKQSEWXXTPE-YCRREMRBSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-13-6-4-12(5-7-13)17-16(20)9-3-11-2-8-14(18)15(19)10-11/h2-10,18-19H,1H3,(H,17,20)/b9-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 285.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46861776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).