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

C17H17NO3 — CID 86291866

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide
SMILESCc1cccc(CNC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H17NO3/c1-12-3-2-4-14(9-12)11-18-17(21)8-6-13-5-7-15(19)16(20)10-13/h2-10,19-20H,11H2,1H3,(H,18,21)/b8-6+
InChIKeyRDBQZHHFICLGGL-SOFGYWHQSA-N
MW283.33 g/mol
LogP2.74
Rot. Bonds4

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

(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide (PubChem CID 86291866) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide
PubChem CID86291866
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide
SMILESCc1cccc(CNC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H17NO3/c1-12-3-2-4-14(9-12)11-18-17(21)8-6-13-5-7-15(19)16(20)10-13/h2-10,19-20H,11H2,1H3,(H,18,21)/b8-6+
InChIKeyRDBQZHHFICLGGL-SOFGYWHQSA-N
XLogP2.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide (CID 86291866) is (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide is Cc1cccc(CNC(=O)/C=C/c2ccc(O)c(O)c2)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide?
The InChIKey is RDBQZHHFICLGGL-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-3-2-4-14(9-12)11-18-17(21)8-6-13-5-7-15(19)16(20)10-13/h2-10,19-20H,11H2,1H3,(H,18,21)/b8-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 86291866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).