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

C20H16N4O3 — CID 2298596

IUPAC(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C20H16N4O3/c1-26-16-7-5-15(6-8-16)24-22-18-10-4-14(13-19(18)23-24)21-20(25)11-9-17-3-2-12-27-17/h2-13H,1H3,(H,21,25)/b11-9+
InChIKeyIAJLZHRJGDLIHX-PKNBQFBNSA-N
MW360.37 g/mol
LogP3.67
Rot. Bonds5

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

(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide (PubChem CID 2298596) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
PubChem CID2298596
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C20H16N4O3/c1-26-16-7-5-15(6-8-16)24-22-18-10-4-14(13-19(18)23-24)21-20(25)11-9-17-3-2-12-27-17/h2-13H,1H3,(H,21,25)/b11-9+
InChIKeyIAJLZHRJGDLIHX-PKNBQFBNSA-N
XLogP3.67
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(furan-2-yl)-N-(2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 2298805
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1329870
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1369419
(E)-3-(furan-2-yl)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 1047504
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
(Z)-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 2298621
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide (CID 2298596) is (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide is COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The InChIKey is IAJLZHRJGDLIHX-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-26-16-7-5-15(6-8-16)24-22-18-10-4-14(13-19(18)23-24)21-20(25)11-9-17-3-2-12-27-17/h2-13H,1H3,(H,21,25)/b11-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide has a molecular weight of 360.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 2298596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).