(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one

C23H19N3O2 — CID 6184004

IUPAC(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21
InChIInChI=1S/C23H19N3O2/c1-28-23-14-12-17(11-13-22(27)18-7-3-2-4-8-18)15-19(23)16-26-21-10-6-5-9-20(21)24-25-26/h2-15H,16H2,1H3/b13-11+
InChIKeyTWOMASWBGWYCSC-ACCUITESSA-N
MW369.42 g/mol
LogP4.38
Rot. Bonds6

About (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one

(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 6184004) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID6184004
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21
InChIInChI=1S/C23H19N3O2/c1-28-23-14-12-17(11-13-22(27)18-7-3-2-4-8-18)15-19(23)16-26-21-10-6-5-9-20(21)24-25-26/h2-15H,16H2,1H3/b13-11+
InChIKeyTWOMASWBGWYCSC-ACCUITESSA-N
XLogP4.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571038
(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1212729
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558723
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559107
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-phenylprop-2-en-1-one
CID 71724298
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one (CID 6184004) is (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21.
What is the InChIKey of (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is TWOMASWBGWYCSC-ACCUITESSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-28-23-14-12-17(11-13-22(27)18-7-3-2-4-8-18)15-19(23)16-26-21-10-6-5-9-20(21)24-25-26/h2-15H,16H2,1H3/b13-11+.
What are the key properties of (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 369.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6184004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).