(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide

C20H16N4O2 — CID 782316

IUPAC(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C20H16N4O2/c1-14-4-7-16(8-5-14)24-22-18-10-6-15(13-19(18)23-24)21-20(25)11-9-17-3-2-12-26-17/h2-13H,1H3,(H,21,25)/b11-9+
InChIKeyYMFCRONRMWBXJE-PKNBQFBNSA-N
MW344.37 g/mol
LogP3.97
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide (PubChem CID 782316) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide
PubChem CID782316
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C20H16N4O2/c1-14-4-7-16(8-5-14)24-22-18-10-6-15(13-19(18)23-24)21-20(25)11-9-17-3-2-12-26-17/h2-13H,1H3,(H,21,25)/b11-9+
InChIKeyYMFCRONRMWBXJE-PKNBQFBNSA-N
XLogP3.97
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide (CID 782316) is (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide is Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide?
The InChIKey is YMFCRONRMWBXJE-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-14-4-7-16(8-5-14)24-22-18-10-6-15(13-19(18)23-24)21-20(25)11-9-17-3-2-12-26-17/h2-13H,1H3,(H,21,25)/b11-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[2-(4-methylphenyl)benzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 782316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).