(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one

C25H21N3O2 — CID 1212729

IUPAC(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21
InChIInChI=1S/C25H21N3O2/c1-30-24-13-10-17(14-19-12-11-18-6-2-3-7-21(18)25(19)29)15-20(24)16-28-23-9-5-4-8-22(23)26-27-28/h2-10,13-15H,11-12,16H2,1H3/b19-14+
InChIKeyORKDDNHAHLVDKG-XMHGGMMESA-N
MW395.46 g/mol
LogP4.70
Rot. Bonds4

About (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 1212729) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID1212729
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21
InChIInChI=1S/C25H21N3O2/c1-30-24-13-10-17(14-19-12-11-18-6-2-3-7-21(18)25(19)29)15-20(24)16-28-23-9-5-4-8-22(23)26-27-28/h2-10,13-15H,11-12,16H2,1H3/b19-14+
InChIKeyORKDDNHAHLVDKG-XMHGGMMESA-N
XLogP4.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 1212729) is (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21.
What is the InChIKey of (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is ORKDDNHAHLVDKG-XMHGGMMESA-N. The full InChI is InChI=1S/C25H21N3O2/c1-30-24-13-10-17(14-19-12-11-18-6-2-3-7-21(18)25(19)29)15-20(24)16-28-23-9-5-4-8-22(23)26-27-28/h2-10,13-15H,11-12,16H2,1H3/b19-14+.
What are the key properties of (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 1212729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).