2H-benzotriazole;2,3-diphenylprop-2-enoic acid

C21H17N3O2 — CID 174921098

IUPAC2H-benzotriazole;2,3-diphenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)c1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H12O2.C6H5N3/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-2-4-6-5(3-1)7-9-8-6/h1-11H,(H,16,17);1-4H,(H,7,8,9)
InChIKeyOCIVOPCPXHQLBG-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.27
Rot. Bonds3

About 2H-benzotriazole;2,3-diphenylprop-2-enoic acid

2H-benzotriazole;2,3-diphenylprop-2-enoic acid (PubChem CID 174921098) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2H-benzotriazole;2,3-diphenylprop-2-enoic acid.

Molecular Properties

Compound Name2H-benzotriazole;2,3-diphenylprop-2-enoic acid
PubChem CID174921098
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2H-benzotriazole;2,3-diphenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)c1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H12O2.C6H5N3/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-2-4-6-5(3-1)7-9-8-6/h1-11H,(H,16,17);1-4H,(H,7,8,9)
InChIKeyOCIVOPCPXHQLBG-UHFFFAOYSA-N
XLogP4.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
(E)-2-phenyl-3-phenylprop-2-enoic acid;yttrium
CID 59041030
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
2H-benzotriazole;butanedioic acid
CID 160818009
(E)-3-(3-aminophenyl)-2-phenylprop-2-enoic acid
CID 102461525
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
1-(benzimidazol-1-yl)-2,3-diphenylprop-2-en-1-one
CID 4667462

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2,3-diphenylprop-2-enoic acid?
The IUPAC name of 2H-benzotriazole;2,3-diphenylprop-2-enoic acid (CID 174921098) is 2H-benzotriazole;2,3-diphenylprop-2-enoic acid.
What is the SMILES notation for 2H-benzotriazole;2,3-diphenylprop-2-enoic acid?
The canonical SMILES for 2H-benzotriazole;2,3-diphenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)c1ccccc1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2,3-diphenylprop-2-enoic acid?
The InChIKey is OCIVOPCPXHQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C6H5N3/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-2-4-6-5(3-1)7-9-8-6/h1-11H,(H,16,17);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2,3-diphenylprop-2-enoic acid?
2H-benzotriazole;2,3-diphenylprop-2-enoic acid has a molecular weight of 343.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;2,3-diphenylprop-2-enoic acid is sourced from PubChem (CID 174921098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).